(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid

C33H31FN8O5 — CID 129243112

IUPAC(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O5/c1-17(43)25(31(45)46)37-23(44)14-11-18-9-12-20(13-10-18)33(2)24-27(35)38-29(39-28(24)40-32(33)47)26-21-7-5-15-36-30(21)42(41-26)16-19-6-3-4-8-22(19)34/h3-10,12-13,15,17,25,43H,11,14,16H2,1-2H3,(H,37,44)(H,45,46)(H3,35,38,39,40,47)/t17-,25+,33-/m0/s1
InChIKeyPDTNQUKORFRCFT-CJTDVUMGSA-N
MW638.66 g/mol
LogP2.80
Rot. Bonds10

About (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid

(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 129243112) has the molecular formula C33H31FN8O5 and a molecular weight of 638.66 g/mol. Its IUPAC name is (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid
PubChem CID129243112
Molecular FormulaC33H31FN8O5
Molecular Weight638.66 g/mol
Exact Mass638.24
IUPAC Name(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid
SMILESC[C@H](O)[C@@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O5/c1-17(43)25(31(45)46)37-23(44)14-11-18-9-12-20(13-10-18)33(2)24-27(35)38-29(39-28(24)40-32(33)47)26-21-7-5-15-36-30(21)42(41-26)16-19-6-3-4-8-22(19)34/h3-10,12-13,15,17,25,43H,11,14,16H2,1-2H3,(H,37,44)(H,45,46)(H3,35,38,39,40,47)/t17-,25+,33-/m0/s1
InChIKeyPDTNQUKORFRCFT-CJTDVUMGSA-N
XLogP2.80
TPSA198.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.66
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid (CID 129243112) is (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid is C[C@H](O)[C@@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is PDTNQUKORFRCFT-CJTDVUMGSA-N. The full InChI is InChI=1S/C33H31FN8O5/c1-17(43)25(31(45)46)37-23(44)14-11-18-9-12-20(13-10-18)33(2)24-27(35)38-29(39-28(24)40-32(33)47)26-21-7-5-15-36-30(21)42(41-26)16-19-6-3-4-8-22(19)34/h3-10,12-13,15,17,25,43H,11,14,16H2,1-2H3,(H,37,44)(H,45,46)(H3,35,38,39,40,47)/t17-,25+,33-/m0/s1.
What are the key properties of (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid?
(2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid has a molecular weight of 638.66 g/mol, XLogP of 2.80, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 129243112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).