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]acetic acid

C31H27FN8O4 — CID 129243054

IUPAC2-[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]acetic acid
SMILESC[C@@]1(c2ccc(CCC(=O)NCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1
InChIKeyZFDDTVCMCGNAPI-HKBQPEDESA-N
MW594.61 g/mol
LogP3.05
Rot. Bonds9

About 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]acetic acid

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]acetic acid (PubChem CID 129243054) has the molecular formula C31H27FN8O4 and a molecular weight of 594.61 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-[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]acetic acid
PubChem CID129243054
Molecular FormulaC31H27FN8O4
Molecular Weight594.61 g/mol
Exact Mass594.21
IUPAC Name2-[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]acetic acid
SMILESC[C@@]1(c2ccc(CCC(=O)NCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
InChIInChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1
InChIKeyZFDDTVCMCGNAPI-HKBQPEDESA-N
XLogP3.05
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.61
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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]acetic acid with MolForge

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Related Compounds

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1H-indol-2-one
CID 145946114
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-[ethyl(methyl)amino]acetamide
CID 134342227
1,1,5'-Trimethyl-2'-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]spiro[cyclohexane-4,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 167362923
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895717
(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-3-(dimethylcarbamoyl)-1-oxo-3-(4-{pyrazolo[1,5-a]pyrimidin-5-yl}phenyl)propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895726
US11098041, Example 168
CID 121249903
US11098041, Example 15
CID 121249963
US10513523, Example 168
CID 122656228
CID 167362957
CID 167362957
4-[4-amino-1-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 168279948
US9555022, Example 02.13
CID 54769273
US9555022, Example 02.43
CID 54770806

Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 129243054) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid is C[C@@]1(c2ccc(CCC(=O)NCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.
What is the InChIKey of 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]acetic acid?
The InChIKey is ZFDDTVCMCGNAPI-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27FN8O4/c1-31(19-11-8-17(9-12-19)10-13-22(41)35-15-23(42)43)24-26(33)36-28(37-27(24)38-30(31)44)25-20-6-4-14-34-29(20)40(39-25)16-18-5-2-3-7-21(18)32/h2-9,11-12,14H,10,13,15-16H2,1H3,(H,35,41)(H,42,43)(H3,33,36,37,38,44)/t31-/m0/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 594.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 129243054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).