(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H25ClFN11OS — CID 129242692

IUPAC(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C29H25ClFN11OS/c1-28(2,25-37-40-41-38-25)11-16-13-44-27(33-16)29(3)20-22(32)34-24(35-23(20)36-26(29)43)21-17-9-8-15(30)10-19(17)42(39-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,37,38,40,41)(H3,32,34,35,36,43)/t29-/m0/s1
InChIKeyOIIVSAQKDHNIRZ-LJAQVGFWSA-N
MW630.11 g/mol
LogP4.66
Rot. Bonds7

About (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129242692) has the molecular formula C29H25ClFN11OS and a molecular weight of 630.11 g/mol. Its IUPAC name is (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129242692
Molecular FormulaC29H25ClFN11OS
Molecular Weight630.11 g/mol
Exact Mass629.16
IUPAC Name(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C29H25ClFN11OS/c1-28(2,25-37-40-41-38-25)11-16-13-44-27(33-16)29(3)20-22(32)34-24(35-23(20)36-26(29)43)21-17-9-8-15(30)10-19(17)42(39-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,37,38,40,41)(H3,32,34,35,36,43)/t29-/m0/s1
InChIKeyOIIVSAQKDHNIRZ-LJAQVGFWSA-N
XLogP4.66
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.11
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129242692) is (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5cc(Cl)ccc45)nc(N)c32)n1)c1nn[nH]n1.
What is the InChIKey of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is OIIVSAQKDHNIRZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H25ClFN11OS/c1-28(2,25-37-40-41-38-25)11-16-13-44-27(33-16)29(3)20-22(32)34-24(35-23(20)36-26(29)43)21-17-9-8-15(30)10-19(17)42(39-21)12-14-6-4-5-7-18(14)31/h4-10,13H,11-12H2,1-3H3,(H,37,38,40,41)(H3,32,34,35,36,43)/t29-/m0/s1.
What are the key properties of (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 630.11 g/mol, XLogP of 4.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-[6-chloro-1-[(2-fluorophenyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-methyl-2-(2H-tetrazol-5-yl)propyl]-1,3-thiazol-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129242692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).