8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one

C22H27N7OS — CID 176919026

IUPAC8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCS(C)(C)CC3)c2n1
InChIInChI=1S/C22H27N7OS/c1-14-10-20(30)29(16-5-7-31(3,4)8-6-16)21-17(14)11-23-22(27-21)26-18-12-28-19(9-15(18)2)24-13-25-28/h9-13,16H,5-8H2,1-4H3,(H,23,26,27)
InChIKeyDLNPHYUNDCEHPV-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.59
Rot. Bonds3

About 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one

8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 176919026) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID176919026
Molecular FormulaC22H27N7OS
Molecular Weight437.57 g/mol
Exact Mass437.20
IUPAC Name8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCS(C)(C)CC3)c2n1
InChIInChI=1S/C22H27N7OS/c1-14-10-20(30)29(16-5-7-31(3,4)8-6-16)21-17(14)11-23-22(27-21)26-18-12-28-19(9-15(18)2)24-13-25-28/h9-13,16H,5-8H2,1-4H3,(H,23,26,27)
InChIKeyDLNPHYUNDCEHPV-UHFFFAOYSA-N
XLogP3.59
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one (CID 176919026) is 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCS(C)(C)CC3)c2n1.
What is the InChIKey of 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is DLNPHYUNDCEHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-14-10-20(30)29(16-5-7-31(3,4)8-6-16)21-17(14)11-23-22(27-21)26-18-12-28-19(9-15(18)2)24-13-25-28/h9-13,16H,5-8H2,1-4H3,(H,23,26,27).
What are the key properties of 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one?
8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 437.57 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,1-dimethylthian-4-yl)-5-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 176919026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).