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

C29H35N7O4S — CID 135356621

IUPAC1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILES[H]N=S(C)(=O)c1cccc(CNc2cc(N3CCN(C(C)=O)CC3)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)c1
InChIInChI=1S/C29H35N7O4S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-32-27(35-13-11-34(12-14-35)20(2)37)17-26(36(29)33-19)31-18-21-7-6-8-23(15-21)41(5,30)38/h6-10,15-17,30-31H,11-14,18H2,1-5H3
InChIKeyLAGAYOJNDSCJLA-UHFFFAOYSA-N
MW577.71 g/mol
LogP4.04
Rot. Bonds8

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

1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135356621) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]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-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135356621
Molecular FormulaC29H35N7O4S
Molecular Weight577.71 g/mol
Exact Mass577.25
IUPAC Name1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILES[H]N=S(C)(=O)c1cccc(CNc2cc(N3CCN(C(C)=O)CC3)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)c1
InChIInChI=1S/C29H35N7O4S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-32-27(35-13-11-34(12-14-35)20(2)37)17-26(36(29)33-19)31-18-21-7-6-8-23(15-21)41(5,30)38/h6-10,15-17,30-31H,11-14,18H2,1-5H3
InChIKeyLAGAYOJNDSCJLA-UHFFFAOYSA-N
XLogP4.04
TPSA125.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.71
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]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-(methylsulfonimidoyl)phenyl]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-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135356621) is 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]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-(methylsulfonimidoyl)phenyl]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-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is [H]N=S(C)(=O)c1cccc(CNc2cc(N3CCN(C(C)=O)CC3)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)c1.
What is the InChIKey of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is LAGAYOJNDSCJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-19-28(22-9-10-24(39-3)25(16-22)40-4)29-32-27(35-13-11-34(12-14-35)20(2)37)17-26(36(29)33-19)31-18-21-7-6-8-23(15-21)41(5,30)38/h6-10,15-17,30-31H,11-14,18H2,1-5H3.
What are the key properties of 1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[[3-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 577.71 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 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-(methylsulfonimidoyl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135356621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).