1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

C28H31N9O3S — CID 135356612

IUPAC1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc5nnc(C)n5c4)c3n2)CC1
InChIInChI=1S/C28H31N9O3S/c1-18-27(22-8-9-24-32-31-19(2)36(24)17-22)28-30-26(35-12-10-34(11-13-35)20(3)38)15-25(37(28)33-18)29-16-21-6-5-7-23(14-21)41(4,39)40/h5-9,14-15,17,29H,10-13,16H2,1-4H3
InChIKeyMWJBLTGYIAXCKP-UHFFFAOYSA-N
MW573.68 g/mol
LogP2.74
Rot. Bonds6

About 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone

1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (PubChem CID 135356612) has the molecular formula C28H31N9O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
PubChem CID135356612
Molecular FormulaC28H31N9O3S
Molecular Weight573.68 g/mol
Exact Mass573.23
IUPAC Name1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc5nnc(C)n5c4)c3n2)CC1
InChIInChI=1S/C28H31N9O3S/c1-18-27(22-8-9-24-32-31-19(2)36(24)17-22)28-30-26(35-12-10-34(11-13-35)20(3)38)15-25(37(28)33-18)29-16-21-6-5-7-23(14-21)41(4,39)40/h5-9,14-15,17,29H,10-13,16H2,1-4H3
InChIKeyMWJBLTGYIAXCKP-UHFFFAOYSA-N
XLogP2.74
TPSA130.10 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)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-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone (CID 135356612) is 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc5nnc(C)n5c4)c3n2)CC1.
What is the InChIKey of 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
The InChIKey is MWJBLTGYIAXCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O3S/c1-18-27(22-8-9-24-32-31-19(2)36(24)17-22)28-30-26(35-12-10-34(11-13-35)20(3)38)15-25(37(28)33-18)29-16-21-6-5-7-23(14-21)41(4,39)40/h5-9,14-15,17,29H,10-13,16H2,1-4H3.
What are the key properties of 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone?
1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 573.68 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 135356612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).