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

C34H33N5O7 — CID 167400669

IUPAC[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(OC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)nn23)cc1OC
InChIInChI=1S/C34H33N5O7/c1-21(2)31(37-34(42)45-20-22-8-6-5-7-9-22)33(41)46-25-13-11-24(12-14-25)36-32(40)26-19-30-35-17-16-27(39(30)38-26)23-10-15-28(43-3)29(18-23)44-4/h5-19,21,31H,20H2,1-4H3,(H,36,40)(H,37,42)/t31-/m0/s1
InChIKeyUJXXJUFGGUZFOT-HKBQPEDESA-N
MW623.67 g/mol
LogP5.52
Rot. Bonds11

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

[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 167400669) has the molecular formula C34H33N5O7 and a molecular weight of 623.67 g/mol. Its IUPAC name is [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID167400669
Molecular FormulaC34H33N5O7
Molecular Weight623.67 g/mol
Exact Mass623.24
IUPAC Name[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(OC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)nn23)cc1OC
InChIInChI=1S/C34H33N5O7/c1-21(2)31(37-34(42)45-20-22-8-6-5-7-9-22)33(41)46-25-13-11-24(12-14-25)36-32(40)26-19-30-35-17-16-27(39(30)38-26)23-10-15-28(43-3)29(18-23)44-4/h5-19,21,31H,20H2,1-4H3,(H,36,40)(H,37,42)/t31-/m0/s1
InChIKeyUJXXJUFGGUZFOT-HKBQPEDESA-N
XLogP5.52
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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
(2S)-2-[[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 167035853
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
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
7-(3,4-dimethoxyphenyl)-N-(4-pyrrolidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400675
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
N-(4-acetamidophenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264403
7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264955
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 170409292
7-(3,4-dimethoxyphenyl)-N-[3-fluoro-4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167401013
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 167400669) is [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc(OC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)nn23)cc1OC.
What is the InChIKey of [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is UJXXJUFGGUZFOT-HKBQPEDESA-N. The full InChI is InChI=1S/C34H33N5O7/c1-21(2)31(37-34(42)45-20-22-8-6-5-7-9-22)33(41)46-25-13-11-24(12-14-25)36-32(40)26-19-30-35-17-16-27(39(30)38-26)23-10-15-28(43-3)29(18-23)44-4/h5-19,21,31H,20H2,1-4H3,(H,36,40)(H,37,42)/t31-/m0/s1.
What are the key properties of [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
[4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 623.67 g/mol, XLogP of 5.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]phenyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 167400669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).