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

C28H29N5O4 — CID 167400943

IUPAC[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4C[C@H](C)N(C(=O)c5ccccc5)C[C@H]4C)nn23)cc1OC
InChIInChI=1S/C28H29N5O4/c1-18-17-32(19(2)16-31(18)27(34)20-8-6-5-7-9-20)28(35)22-15-26-29-13-12-23(33(26)30-22)21-10-11-24(36-3)25(14-21)37-4/h5-15,18-19H,16-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyXOGXGZUOZLNLIS-RBUKOAKNSA-N
MW499.57 g/mol
LogP3.79
Rot. Bonds5

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

[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone (PubChem CID 167400943) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
PubChem CID167400943
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone
SMILESCOc1ccc(-c2ccnc3cc(C(=O)N4C[C@H](C)N(C(=O)c5ccccc5)C[C@H]4C)nn23)cc1OC
InChIInChI=1S/C28H29N5O4/c1-18-17-32(19(2)16-31(18)27(34)20-8-6-5-7-9-20)28(35)22-15-26-29-13-12-23(33(26)30-22)21-10-11-24(36-3)25(14-21)37-4/h5-15,18-19H,16-17H2,1-4H3/t18-,19+/m0/s1
InChIKeyXOGXGZUOZLNLIS-RBUKOAKNSA-N
XLogP3.79
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.79
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]-2,6-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]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 170306682
[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]-(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
[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 170409458
[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]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 167035754
3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoic acid
CID 167035775
4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 167400752
1-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,3-dihydroindole-6-carboxylic acid
CID 167400834

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone (CID 167400943) is [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone is COc1ccc(-c2ccnc3cc(C(=O)N4C[C@H](C)N(C(=O)c5ccccc5)C[C@H]4C)nn23)cc1OC.
What is the InChIKey of [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone?
The InChIKey is XOGXGZUOZLNLIS-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-18-17-32(19(2)16-31(18)27(34)20-8-6-5-7-9-20)28(35)22-15-26-29-13-12-23(33(26)30-22)21-10-11-24(36-3)25(14-21)37-4/h5-15,18-19H,16-17H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone?
[(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone has a molecular weight of 499.57 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,5-dimethylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 167400943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).