(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H24FN11O — CID 129243120

IUPAC(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ccccc34)nc(N)c21
InChIInChI=1S/C29H24FN11O/c1-29(17-11-8-16(9-12-17)10-13-22-36-39-40-37-22)23-25(31)33-27(34-26(23)35-28(29)42)24-18-5-2-3-7-21(18)41(38-24)15-20-19(30)6-4-14-32-20/h2-9,11-12,14H,10,13,15H2,1H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyAAGCHIFLHTUCQS-LJAQVGFWSA-N
MW561.59 g/mol
LogP3.21
Rot. Bonds7

About (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 129243120) has the molecular formula C29H24FN11O and a molecular weight of 561.59 g/mol. Its IUPAC name is (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID129243120
Molecular FormulaC29H24FN11O
Molecular Weight561.59 g/mol
Exact Mass561.21
IUPAC Name(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESC[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ccccc34)nc(N)c21
InChIInChI=1S/C29H24FN11O/c1-29(17-11-8-16(9-12-17)10-13-22-36-39-40-37-22)23-25(31)33-27(34-26(23)35-28(29)42)24-18-5-2-3-7-21(18)41(38-24)15-20-19(30)6-4-14-32-20/h2-9,11-12,14H,10,13,15H2,1H3,(H,36,37,39,40)(H3,31,33,34,35,42)/t29-/m0/s1
InChIKeyAAGCHIFLHTUCQS-LJAQVGFWSA-N
XLogP3.21
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-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-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 129243120) is (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is C[C@@]1(c2ccc(CCc3nn[nH]n3)cc2)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ccccc34)nc(N)c21.
What is the InChIKey of (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is AAGCHIFLHTUCQS-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H24FN11O/c1-29(17-11-8-16(9-12-17)10-13-22-36-39-40-37-22)23-25(31)33-27(34-26(23)35-28(29)42)24-18-5-2-3-7-21(18)41(38-24)15-20-19(30)6-4-14-32-20/h2-9,11-12,14H,10,13,15H2,1H3,(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-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
(5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 561.59 g/mol, XLogP of 3.21, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-amino-2-[1-[(3-fluoro-2-pyridinyl)methyl]indazol-3-yl]-5-methyl-5-[4-[2-(2H-tetrazol-5-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 129243120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).