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

C27H29N5O3 — CID 170306682

IUPAC[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(CN4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C27H29N5O3/c1-19-17-30(13-14-31(19)27(33)20-7-5-4-6-8-20)18-22-16-26-28-12-11-23(32(26)29-22)21-9-10-24(34-2)25(15-21)35-3/h4-12,15-16,19H,13-14,17-18H2,1-3H3/t19-/m0/s1
InChIKeyIZXKIHBBJYOXBK-IBGZPJMESA-N
MW471.56 g/mol
LogP3.76
Rot. Bonds6

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

[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 170306682) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
PubChem CID170306682
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(CN4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC
InChIInChI=1S/C27H29N5O3/c1-19-17-30(13-14-31(19)27(33)20-7-5-4-6-8-20)18-22-16-26-28-12-11-23(32(26)29-22)21-9-10-24(34-2)25(15-21)35-3/h4-12,15-16,19H,13-14,17-18H2,1-3H3/t19-/m0/s1
InChIKeyIZXKIHBBJYOXBK-IBGZPJMESA-N
XLogP3.76
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400943
[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,6-dimethylpiperazin-1-yl]-phenylmethanone
CID 167400882
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone
CID 167400850
[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 167035754
[4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 174241597
[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperazin-1-yl]methanone
CID 170409237
[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]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 170409292
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 170409458
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone (CID 170306682) is [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone is COc1ccc(-c2ccnc3cc(CN4CCN(C(=O)c5ccccc5)[C@@H](C)C4)nn23)cc1OC.
What is the InChIKey of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is IZXKIHBBJYOXBK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29N5O3/c1-19-17-30(13-14-31(19)27(33)20-7-5-4-6-8-20)18-22-16-26-28-12-11-23(32(26)29-22)21-9-10-24(34-2)25(15-21)35-3/h4-12,15-16,19H,13-14,17-18H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone?
[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 471.56 g/mol, XLogP of 3.76, 6 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]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 170306682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).