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

C31H29N9S — CID 11541348

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

1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11541348) has the molecular formula C31H29N9S and a molecular weight of 559.70 g/mol. Its IUPAC name is 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 11541348
• Molecular Formula: C31H29N9S
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1
• InChI: InChI=1S/C31H29N9S/c1-41-31-33-16-23-15-25(21-5-3-2-4-6-21)27(37-29(23)38-31)22-9-7-20(8-10-22)18-39-13-11-24(12-14-39)40-30-26(17-36-40)28(32)34-19-35-30/h2-10,15-17,19,24H,11-14,18H2,1H3,(H2,32,34,35)
• InChIKey: MAMNMVNADHVXSH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11541348) is 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)nc2n1.

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

The InChIKey is MAMNMVNADHVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9S/c1-41-31-33-16-23-15-25(21-5-3-2-4-6-21)27(37-29(23)38-31)22-9-7-20(8-10-22)18-39-13-11-24(12-14-39)40-30-26(17-36-40)28(32)34-19-35-30/h2-10,15-17,19,24H,11-14,18H2,1H3,(H2,32,34,35).

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

1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 559.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11541348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).