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

C27H27N5O4 — CID 163264127

IUPAC[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C27H27N5O4/c1-18-17-30(13-14-31(18)26(33)19-7-5-4-6-8-19)27(34)21-16-25-28-12-11-22(32(25)29-21)20-9-10-23(35-2)24(15-20)36-3/h4-12,15-16,18H,13-14,17H2,1-3H3/t18-/m0/s1
InChIKeyIZQQHYQEKBFWAG-SFHVURJKSA-N
MW485.54 g/mol
LogP3.40
Rot. Bonds5

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

[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 163264127) has the molecular formula C27H27N5O4 and a molecular weight of 485.54 g/mol. Its IUPAC name is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID163264127
Molecular FormulaC27H27N5O4
Molecular Weight485.54 g/mol
Exact Mass485.21
IUPAC Name[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C27H27N5O4/c1-18-17-30(13-14-31(18)26(33)19-7-5-4-6-8-19)27(34)21-16-25-28-12-11-22(32(25)29-21)20-9-10-23(35-2)24(15-20)36-3/h4-12,15-16,18H,13-14,17H2,1-3H3/t18-/m0/s1
InChIKeyIZQQHYQEKBFWAG-SFHVURJKSA-N
XLogP3.40
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-phenylmethanone?
The IUPAC name of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone (CID 163264127) is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone is COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[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]-phenylmethanone?
The InChIKey is IZQQHYQEKBFWAG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27N5O4/c1-18-17-30(13-14-31(18)26(33)19-7-5-4-6-8-19)27(34)21-16-25-28-12-11-22(32(25)29-21)20-9-10-23(35-2)24(15-20)36-3/h4-12,15-16,18H,13-14,17H2,1-3H3/t18-/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]-phenylmethanone?
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 485.54 g/mol, XLogP of 3.40, 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]-phenylmethanone is sourced from PubChem (CID 163264127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).