1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

C30H37N7O4S — CID 135356579

IUPAC1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCN=S(C)(=O)c1cccc(CNc2cc(N3CCN(C(C)=O)CC3)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)c1
InChIInChI=1S/C30H37N7O4S/c1-20-29(23-10-11-25(40-4)26(17-23)41-5)30-33-28(36-14-12-35(13-15-36)21(2)38)18-27(37(30)34-20)32-19-22-8-7-9-24(16-22)42(6,39)31-3/h7-11,16-18,32H,12-15,19H2,1-6H3
InChIKeyLSWHSLWAFVFNLO-UHFFFAOYSA-N
MW591.74 g/mol
LogP4.09
Rot. Bonds8

About 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135356579) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135356579
Molecular FormulaC30H37N7O4S
Molecular Weight591.74 g/mol
Exact Mass591.26
IUPAC Name1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCN=S(C)(=O)c1cccc(CNc2cc(N3CCN(C(C)=O)CC3)nc3c(-c4ccc(OC)c(OC)c4)c(C)nn23)c1
InChIInChI=1S/C30H37N7O4S/c1-20-29(23-10-11-25(40-4)26(17-23)41-5)30-33-28(36-14-12-35(13-15-36)21(2)38)18-27(37(30)34-20)32-19-22-8-7-9-24(16-22)42(6,39)31-3/h7-11,16-18,32H,12-15,19H2,1-6H3
InChIKeyLSWHSLWAFVFNLO-UHFFFAOYSA-N
XLogP4.09
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.74
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[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)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135356579) is 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is CN=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)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is LSWHSLWAFVFNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-20-29(23-10-11-25(40-4)26(17-23)41-5)30-33-28(36-14-12-35(13-15-36)21(2)38)18-27(37(30)34-20)32-19-22-8-7-9-24(16-22)42(6,39)31-3/h7-11,16-18,32H,12-15,19H2,1-6H3.
What are the key properties of 1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[3-(3,4-dimethoxyphenyl)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 591.74 g/mol, XLogP of 4.09, 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)-7-[[3-(N,S-dimethylsulfonimidoyl)phenyl]methylamino]-2-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135356579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).