(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid

C31H27N5O6 — CID 167035853

IUPAC(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C31H27N5O6/c1-41-26-13-10-21(17-27(26)42-2)25-14-15-32-28-18-23(35-36(25)28)30(38)33-22-11-8-20(9-12-22)29(37)34-24(31(39)40)16-19-6-4-3-5-7-19/h3-15,17-18,24H,16H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1
InChIKeyVETJCRPXACIQIE-DEOSSOPVSA-N
MW565.59 g/mol
LogP4.09
Rot. Bonds10

About (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 167035853) has the molecular formula C31H27N5O6 and a molecular weight of 565.59 g/mol. Its IUPAC name is (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID167035853
Molecular FormulaC31H27N5O6
Molecular Weight565.59 g/mol
Exact Mass565.20
IUPAC Name(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nn23)cc1OC
InChIInChI=1S/C31H27N5O6/c1-41-26-13-10-21(17-27(26)42-2)25-14-15-32-28-18-23(35-36(25)28)30(38)33-22-11-8-20(9-12-22)29(37)34-24(31(39)40)16-19-6-4-3-5-7-19/h3-15,17-18,24H,16H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1
InChIKeyVETJCRPXACIQIE-DEOSSOPVSA-N
XLogP4.09
TPSA144.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.59
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
CID 167400714
[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 167400669
ethyl 2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 163264240
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543
7-(3,4-dimethoxyphenyl)-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400667
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264955
7-(3,4-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400675
N-(4-acetamidophenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264403
4-(4-acetylphenyl)-1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2,3-dimethylbutan-1-one
CID 163264168
7-(3,4-dimethoxyphenyl)-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400737

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid (CID 167035853) is (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(C(=O)N[C@@H](Cc5ccccc5)C(=O)O)cc4)nn23)cc1OC.
What is the InChIKey of (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is VETJCRPXACIQIE-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27N5O6/c1-41-26-13-10-21(17-27(26)42-2)25-14-15-32-28-18-23(35-36(25)28)30(38)33-22-11-8-20(9-12-22)29(37)34-24(31(39)40)16-19-6-4-3-5-7-19/h3-15,17-18,24H,16H2,1-2H3,(H,33,38)(H,34,37)(H,39,40)/t24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 565.59 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 167035853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).