5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine

C28H27N7S2 — CID 11540975

About 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine

5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 11540975) has the molecular formula C28H27N7S2 and a molecular weight of 525.71 g/mol. Its IUPAC name is 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

• Compound Name: 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine
• PubChem CID: 11540975
• Molecular Formula: C28H27N7S2
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.18
• IUPAC Name: 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1
• InChI: InChI=1S/C28H27N7S2/c1-36-28-30-16-22-15-23(19-5-3-2-4-6-19)24(31-25(22)32-28)20-9-7-18(8-10-20)17-35-13-11-21(12-14-35)26-33-34-27(29)37-26/h2-10,15-16,21H,11-14,17H2,1H3,(H2,29,34)
• InChIKey: BVMOTFUJGCIPKD-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 93.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?

The IUPAC name of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine (CID 11540975) is 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine.

What is the SMILES notation for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?

The canonical SMILES for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nnc(N)s5)CC4)cc3)nc2n1.

What is the InChIKey of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?

The InChIKey is BVMOTFUJGCIPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7S2/c1-36-28-30-16-22-15-23(19-5-3-2-4-6-19)24(31-25(22)32-28)20-9-7-18(8-10-20)17-35-13-11-21(12-14-35)26-33-34-27(29)37-26/h2-10,15-16,21H,11-14,17H2,1H3,(H2,29,34).

What are the key properties of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine?

5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 525.71 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11540975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).