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

C28H29N5O6 — CID 167400714

IUPACmethyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1)C(C)C
InChIInChI=1S/C28H29N5O6/c1-16(2)25(28(36)39-5)31-26(34)17-6-9-19(10-7-17)30-27(35)20-15-24-29-13-12-21(33(24)32-20)18-8-11-22(37-3)23(14-18)38-4/h6-16,25H,1-5H3,(H,30,35)(H,31,34)/t25-/m0/s1
InChIKeyKVMKQWQQUWAMFG-VWLOTQADSA-N
MW531.57 g/mol
LogP3.59
Rot. Bonds9

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

methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate (PubChem CID 167400714) has the molecular formula C28H29N5O6 and a molecular weight of 531.57 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
PubChem CID167400714
Molecular FormulaC28H29N5O6
Molecular Weight531.57 g/mol
Exact Mass531.21
IUPAC Namemethyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1)C(C)C
InChIInChI=1S/C28H29N5O6/c1-16(2)25(28(36)39-5)31-26(34)17-6-9-19(10-7-17)30-27(35)20-15-24-29-13-12-21(33(24)32-20)18-8-11-22(37-3)23(14-18)38-4/h6-16,25H,1-5H3,(H,30,35)(H,31,34)/t25-/m0/s1
InChIKeyKVMKQWQQUWAMFG-VWLOTQADSA-N
XLogP3.59
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 167035853
ethyl 2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]acetate
CID 163264240
N-(3-chloro-4-methoxyphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751543
[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 167400669
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
7-(3,4-dimethoxyphenyl)-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400667
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
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
7-(3,4-dimethoxyphenyl)-N-[6-(morpholine-4-carbonyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400762
N-(5-chloro-2-methylphenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 50751519

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate (CID 167400714) is methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate?
The InChIKey is KVMKQWQQUWAMFG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29N5O6/c1-16(2)25(28(36)39-5)31-26(34)17-6-9-19(10-7-17)30-27(35)20-15-24-29-13-12-21(33(24)32-20)18-8-11-22(37-3)23(14-18)38-4/h6-16,25H,1-5H3,(H,30,35)(H,31,34)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate has a molecular weight of 531.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 167400714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).