[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone

C28H31N5O5 — CID 167035754

IUPAC[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(O)c3cc4nccc(-c5ccc(OC)c(OC)c5)n4n3)C[C@@H]2C)c1
InChIInChI=1S/C28H31N5O5/c1-18-17-31(12-13-32(18)27(34)20-6-5-7-21(14-20)36-2)28(35)22-16-26-29-11-10-23(33(26)30-22)19-8-9-24(37-3)25(15-19)38-4/h5-11,14-16,18,28,35H,12-13,17H2,1-4H3/t18-,28?/m0/s1
InChIKeyOKEICAAWWWOSBP-BVFFRPSBSA-N
MW517.59 g/mol
LogP3.26
Rot. Bonds7

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

[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 167035754) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID167035754
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(O)c3cc4nccc(-c5ccc(OC)c(OC)c5)n4n3)C[C@@H]2C)c1
InChIInChI=1S/C28H31N5O5/c1-18-17-31(12-13-32(18)27(34)20-6-5-7-21(14-20)36-2)28(35)22-16-26-29-11-10-23(33(26)30-22)19-8-9-24(37-3)25(15-19)38-4/h5-11,14-16,18,28,35H,12-13,17H2,1-4H3/t18-,28?/m0/s1
InChIKeyOKEICAAWWWOSBP-BVFFRPSBSA-N
XLogP3.26
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 170306682
[(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
[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
[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-methylpiperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 170409458
(3-methoxyphenyl)-(2-methylpiperazin-1-yl)methanone
CID 51000391
[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 93340769
methyl 3-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]benzoate
CID 167400639
ethyl 4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperazine-1-carboxylate
CID 167400984

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone (CID 167035754) is [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C(O)c3cc4nccc(-c5ccc(OC)c(OC)c5)n4n3)C[C@@H]2C)c1.
What is the InChIKey of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is OKEICAAWWWOSBP-BVFFRPSBSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-18-17-31(12-13-32(18)27(34)20-6-5-7-21(14-20)36-2)28(35)22-16-26-29-11-10-23(33(26)30-22)19-8-9-24(37-3)25(15-19)38-4/h5-11,14-16,18,28,35H,12-13,17H2,1-4H3/t18-,28?/m0/s1.
What are the key properties of [(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone?
[(2S)-4-[[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 517.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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]-hydroxymethyl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 167035754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).