[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone

C29H31N5O4 — CID 170409458

IUPAC[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C29H31N5O4/c1-18-6-8-22(19(2)14-18)28(35)33-13-12-32(17-20(33)3)29(36)23-16-27-30-11-10-24(34(27)31-23)21-7-9-25(37-4)26(15-21)38-5/h6-11,14-16,20H,12-13,17H2,1-5H3/t20-/m0/s1
InChIKeyAOPOQOAWGMAURS-FQEVSTJZSA-N
MW513.60 g/mol
LogP4.02
Rot. Bonds5

About [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone

[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone (PubChem CID 170409458) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
PubChem CID170409458
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C29H31N5O4/c1-18-6-8-22(19(2)14-18)28(35)33-13-12-32(17-20(33)3)29(36)23-16-27-30-11-10-24(34(27)31-23)21-7-9-25(37-4)26(15-21)38-5/h6-11,14-16,20H,12-13,17H2,1-5H3/t20-/m0/s1
InChIKeyAOPOQOAWGMAURS-FQEVSTJZSA-N
XLogP4.02
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 174241597
[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 174241589
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 170409237
ethyl 4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 167400984
[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,6-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400882
[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400943
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone
CID 167400850
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 170409292
[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 170306682
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 170306761
7-(3,4-dimethoxyphenyl)-N-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 167400835
7-(3,4-dimethoxyphenyl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 163264955

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The IUPAC name of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone (CID 170409458) is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone.
What is the SMILES notation for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The canonical SMILES for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone is COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccc(C)cc5C)[C@@H](C)C4)nn23)cc1OC.
What is the InChIKey of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone?
The InChIKey is AOPOQOAWGMAURS-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-18-6-8-22(19(2)14-18)28(35)33-13-12-32(17-20(33)3)29(36)23-16-27-30-11-10-24(34(27)31-23)21-7-9-25(37-4)26(15-21)38-5/h6-11,14-16,20H,12-13,17H2,1-5H3/t20-/m0/s1.
What are the key properties of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone?
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone has a molecular weight of 513.60 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone is sourced from PubChem (CID 170409458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).