(5S)-4-amino-2-[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

C29H26FN11OS — CID 129242623

IUPAC(5S)-4-amino-2-[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)c5ccccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C29H26FN11OS/c1-28(2,25-36-39-40-37-25)12-16-14-43-27(32-16)29(3)20-22(31)33-24(34-23(20)35-26(29)42)21-17-9-5-7-11-19(17)41(38-21)13-15-8-4-6-10-18(15)30/h4-11,14H,12-13H2,1-3H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyIVHBGGUKHUVAJT-LJAQVGFWSA-N
MW595.67 g/mol
LogP4.01
Rot. Bonds7

About (5S)-4-amino-2-[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-[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 129242623) has the molecular formula C29H26FN11OS and a molecular weight of 595.67 g/mol. Its IUPAC name is (5S)-4-amino-2-[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-[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 CID129242623
Molecular FormulaC29H26FN11OS
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name(5S)-4-amino-2-[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)c5ccccc45)nc(N)c32)n1)c1nn[nH]n1
InChIInChI=1S/C29H26FN11OS/c1-28(2,25-36-39-40-37-25)12-16-14-43-27(32-16)29(3)20-22(31)33-24(34-23(20)35-26(29)42)21-17-9-5-7-11-19(17)41(38-21)13-15-8-4-6-10-18(15)30/h4-11,14H,12-13H2,1-3H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyIVHBGGUKHUVAJT-LJAQVGFWSA-N
XLogP4.01
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (5S)-4-amino-2-[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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Related Compounds

US10030027, Example 222A
CID 129242557
US10030027, Example 181A
CID 129242660
US10030027, Example 194A
CID 129242662
US10030027, Example 190A
CID 129242669
US10030027, Example 238A
CID 129242692
US10030027, Example 183A
CID 129242748
US10030027, Example 250B
CID 129242766
US10030027, Example 196A
CID 129242844
US10030027, Example 224A
CID 129242848
US10030027, Example 241A
CID 129242860
US10030027, Example 188A
CID 129242873
US10030027, Example 149A
CID 129242911

Frequently Asked Questions

What is the IUPAC name of (5S)-4-amino-2-[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-[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 129242623) is (5S)-4-amino-2-[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-[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-[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)c5ccccc45)nc(N)c32)n1)c1nn[nH]n1.
What is the InChIKey of (5S)-4-amino-2-[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 IVHBGGUKHUVAJT-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H26FN11OS/c1-28(2,25-36-39-40-37-25)12-16-14-43-27(32-16)29(3)20-22(31)33-24(34-23(20)35-26(29)42)21-17-9-5-7-11-19(17)41(38-21)13-15-8-4-6-10-18(15)30/h4-11,14H,12-13H2,1-3H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1.
What are the key properties of (5S)-4-amino-2-[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-[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 595.67 g/mol, XLogP of 4.01, 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-[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 129242623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).