Almelo

1428243-27-9

Chemistry, 1 End Use API, 28 Related Intermediates

Manufacturers/Suppliers

1 Suppliers

1 Suppliers

Also known as: 1428243-27-9, Xaj442my8s, Schembl14791218, Bfrdsfzfzqjxhn-vpusjebwsa-n, Dtxsid801098880, (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

Molecular Formula

C₃₄H₃₉N₅O₇S

Molecular Weight

661.8 g/mol

InChI Key

BFRDSFZFZQJXHN-VPUSJEBWSA-N

FDA UNII

XAJ442MY8S

1 2D Structure

1428243-27-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl (3S,4R)-3-ethyl-4-[2-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]pyrrolidine-1-carboxylate

2.1.2 InChI

InChI=1S/C34H39N5O7S/c1-6-25-19-37(32(41)45-22-24-10-8-7-9-11-24)20-27(25)29(40)21-38(33(42)46-34(3,4)5)30-18-35-31-28(36-30)16-17-39(31)47(43,44)26-14-12-23(2)13-15-26/h7-18,25,27H,6,19-22H2,1-5H3/t25-,27+/m1/s1

2.1.3 InChI Key

BFRDSFZFZQJXHN-VPUSJEBWSA-N

2.1.4 Canonical SMILES

CCC1CN(CC1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)OCC5=CC=CC=C5

2.1.5 Isomeric SMILES

CC[C@@H]1CN(C[C@@H]1C(=O)CN(C2=CN=C3C(=N2)C=CN3S(=O)(=O)C4=CC=C(C=C4)C)C(=O)OC(C)(C)C)C(=O)OCC5=CC=CC=C5

2.2 Other Identifiers

2.2.1 UNII

XAJ442MY8S

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1428243-27-9

2. Xaj442my8s

3. Schembl14791218

4. Bfrdsfzfzqjxhn-vpusjebwsa-n

5. Dtxsid801098880

6. (3r,4s)-benzyl 3-(2-(tert-butoxycarbonyl(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)amino)acetyl)-4-ethylpyrrolidine-1-carboxylate

7. Benzyl (3r,4s)-3-(n-(tert-butoxycarbonyl)-n-(5-tosyl-5h-pyrrolo[2,3-b]pyrazin-2-yl)glycyl)-4-ethylpyrrolidine-1-carboxylate

8. Phenylmethyl (3r,4s)-3-[2-[[(1,1-dimethylethoxy)carbonyl][5-[(4-methylphenyl)sulfonyl]-5h-pyrrolo[2,3-b]pyrazin-2-yl]amino]acetyl]-4-ethyl-1-pyrrolidinecarboxylate

2.4 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₃₉N₅O₇S
Molecular Weight	661.8 g/mol
XLogP3	5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	12
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	149
Heavy Atom Count	47
Formal Charge	0
Complexity	1210
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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Digital Content

3,7-Dihydro-4H-Pyrrolo[2,3-d] Pyrimidin-4-One

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CAS Number

CAS-3680-71-5

End Use API

Upadacitinib

About the Company

Almelo are the industry leaders in manufacturing advanced intermediates, Active Pharmaceutical Ingredient...

Almelo are the industry leaders in manufacturing advanced intermediates, Active Pharmaceutical Ingredients (APIs) and specialty fine chemicals. With a diverse product portfolio coupled with innovative R&D, Almelo boasts of having various reputed domestic and multi-national companies as its customers.

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