1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

C29H34N6O5S — CID 135356606

IUPAC1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC
InChIInChI=1S/C29H34N6O5S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-31-27(34-13-11-33(12-14-34)20(2)36)17-26(35(29)32-19)30-18-21-7-6-8-23(15-21)41(5,37)38/h6-10,15-17,30H,11-14,18H2,1-5H3
InChIKeyQBSABHWHBYFJJZ-UHFFFAOYSA-N
MW578.70 g/mol
LogP3.41
Rot. Bonds8

About 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135356606) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135356606
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC
InChIInChI=1S/C29H34N6O5S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-31-27(34-13-11-33(12-14-34)20(2)36)17-26(35(29)32-19)30-18-21-7-6-8-23(15-21)41(5,37)38/h6-10,15-17,30H,11-14,18H2,1-5H3
InChIKeyQBSABHWHBYFJJZ-UHFFFAOYSA-N
XLogP3.41
TPSA118.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135356606) is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(N4CCN(C(C)=O)CC4)nc23)cc1OC.
What is the InChIKey of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is QBSABHWHBYFJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-31-27(34-13-11-33(12-14-34)20(2)36)17-26(35(29)32-19)30-18-21-7-6-8-23(15-21)41(5,37)38/h6-10,15-17,30H,11-14,18H2,1-5H3.
What are the key properties of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 578.70 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135356606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).