8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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

C43H52N14O4S2 — CID 176919072

About 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 176919072) has the molecular formula C43H52N14O4S2 and a molecular weight of 893.12 g/mol. Its IUPAC name is 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 Name: 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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: 176919072
• Molecular Formula: C43H52N14O4S2
• Molecular Weight: 893.12 g/mol
• Exact Mass: 892.37
• IUPAC Name: 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCCS(C)(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCS(C)(O)CC3)c2n1
• InChI: InChI=1S/C22H27N7O2S.C21H25N7O2S/c1-14-10-20(30)29(16-5-4-7-32(3,31)8-6-16)21-17(14)11-23-22(27-21)26-18-12-28-19(9-15(18)2)24-13-25-28;1-13-9-19(29)28(15-4-6-31(3,30)7-5-15)20-16(13)10-22-21(26-20)25-17-11-27-18(8-14(17)2)23-12-24-27/h9-13,16,31H,4-8H2,1-3H3,(H,23,26,27);8-12,15,30H,4-7H2,1-3H3,(H,22,25,26)
• InChIKey: JRBTXNSUOHPKEY-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 220.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.12
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 176919072) is 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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(C3CCCS(C)(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)cc(=O)n(C3CCS(C)(O)CC3)c2n1.

What is the InChIKey of 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 JRBTXNSUOHPKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S.C21H25N7O2S/c1-14-10-20(30)29(16-5-4-7-32(3,31)8-6-16)21-17(14)11-23-22(27-21)26-18-12-28-19(9-15(18)2)24-13-25-28;1-13-9-19(29)28(15-4-6-31(3,30)7-5-15)20-16(13)10-22-21(26-20)25-17-11-27-18(8-14(17)2)23-12-24-27/h9-13,16,31H,4-8H2,1-3H3,(H,23,26,27);8-12,15,30H,4-7H2,1-3H3,(H,22,25,26).

What are the key properties of 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 893.12 g/mol, XLogP of 7.26, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-hydroxy-1-methylthian-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-hydroxy-1-methylthiepan-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 176919072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).