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4 Drugs in Development

4 Drugs in Development

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Chemistry

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Also known as: Bbo-8520, Schembl24918065, Ex-a8854, Hy-158107, Cs-1047404, 2893809-51-1

Molecular Formula

C₃₅H₃₃F₆N₇O₂S

Molecular Weight

729.7 g/mol

InChI Key

RIVFEDYNLHJKEZ-VHJOERAISA-N

1 2D Structure

BBO-8520

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-amino-4-[4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2.1.2 InChI

InChI=1S/C35H33F6N7O2S/c1-4-25(49)47-13-18(3)48(14-17(47)2)32-21-10-23(35(39,40)41)27(20-6-7-24(37)30-26(20)22(12-42)31(43)51-30)28(38)29(21)44-33(45-32)50-16-34-8-5-9-46(34)15-19(36)11-34/h4,6-7,10,17-19H,1,5,8-9,11,13-16,43H2,2-3H3/t17-,18+,19-,34+/m1/s1

2.1.3 InChI Key

RIVFEDYNLHJKEZ-VHJOERAISA-N

2.1.4 Canonical SMILES

CC1CN(C(CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OCC67CCCN6CC(C7)F

2.1.5 Isomeric SMILES

C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=NC3=C(C(=C(C=C32)C(F)(F)F)C4=C5C(=C(SC5=C(C=C4)F)N)C#N)F)OC[C@@]67CCCN6C[C@@H](C7)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Bbo-8520

2. Schembl24918065

3. Ex-a8854

4. Hy-158107

5. Cs-1047404

6. 2893809-51-1

2.3 Create Date

2023-02-01

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₃₃F₆N₇O₂S
Molecular Weight	729.7 g/mol
XLogP3	7.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	140
Heavy Atom Count	51
Formal Charge	0
Complexity	1370
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1