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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Unii-9v9n4k86z1, 259224-95-8, 9v9n4k86z1, Smp-797, Chembl539597, Smp-797 hydrochloride

Molecular Formula

C₃₄H₄₄ClN₅O₄

Molecular Weight

622.2 g/mol

InChI Key

FAFVVBJEQCPDIA-UHFFFAOYSA-N

FDA UNII

9V9N4K86Z1

1 2D Structure

Smp 797

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride

2.1.2 InChI

InChI=1S/C34H43N5O4.ClH/c1-6-7-15-39-32-26(13-9-14-36-32)29(23-11-8-12-25(18-23)43-17-10-16-40)31(33(39)41)38-34(42)37-30-27(21(2)3)19-24(35)20-28(30)22(4)5;/h8-9,11-14,18-22,40H,6-7,10,15-17,35H2,1-5H3,(H2,37,38,42);1H

2.1.3 InChI Key

FAFVVBJEQCPDIA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCN1C2=C(C=CC=N2)C(=C(C1=O)NC(=O)NC3=C(C=C(C=C3C(C)C)N)C(C)C)C4=CC(=CC=C4)OCCCO.Cl

2.2 Other Identifiers

2.2.1 UNII

9V9N4K86Z1

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Smp-797

2.3.2 Depositor-Supplied Synonyms

1. Unii-9v9n4k86z1

2. 259224-95-8

3. 9v9n4k86z1

4. Smp-797

5. Chembl539597

6. Smp-797 Hydrochloride

7. 1-(4-amino-2,6-diisopropylphenyl)-3-(1-butyl-4-(3-(3-hydroxypropoxy)phenyl)-2-oxo-1,2-dihydro-1,8-naphthyridin-3-yl)urea Hydrochloride

8. Smp-797 Anhydrous

9. Smp-797 Hcl

10. Schembl5953470

11. Smp 797

12. 259224-95-8 (hcl)

13. Q27273277

14. 1-[4-amino-2,6-di(propan-2-yl)phenyl]-3-[1-butyl-4-[3-(3-hydroxypropoxy)phenyl]-2-oxo-1,8-naphthyridin-3-yl]urea;hydrochloride

15. N-[1-butyl-4-[3-[3-(hydroxy)propoxy]phenyl]-1,2-dihydro-2-oxo-1,8-naphthyridin-3-yl]-n'-(2,6-diisopropyl-4-aminophenyl)urea Hydrochloride

16. Urea, N-(4-amino-2,6-bis(1-methylethyl)phenyl)-n'-(1-butyl-1,2-dihydro-4-(3-(3-hydroxypropoxy)phenyl)-2-oxo-1,8-naphthyridin-3-yl)-, Hydrochloride (1:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₄₄ClN₅O₄
Molecular Weight	622.2 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Exact Mass	621.3081826 g/mol
Monoisotopic Mass	621.3081826 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	937
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2