1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H28N10 — CID 68752874

About 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 68752874) has the molecular formula C29H28N10 and a molecular weight of 516.61 g/mol. Its IUPAC name is 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 68752874
• Molecular Formula: C29H28N10
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.25
• IUPAC Name: 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1nc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cn2n1
• InChI: InChI=1S/C29H28N10/c1-19-34-29-35-26(25(17-38(29)36-19)21-5-3-2-4-6-21)22-9-7-20(8-10-22)16-37-13-11-23(12-14-37)39-28-24(15-33-39)27(30)31-18-32-28/h2-10,15,17-18,23H,11-14,16H2,1H3,(H2,30,31,32)
• InChIKey: NYQZVVRJQDPIAJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 115.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 68752874) is 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nc2nc(-c3ccc(CN4CCC(n5ncc6c(N)ncnc65)CC4)cc3)c(-c3ccccc3)cn2n1.

What is the InChIKey of 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is NYQZVVRJQDPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N10/c1-19-34-29-35-26(25(17-38(29)36-19)21-5-3-2-4-6-21)22-9-7-20(8-10-22)16-37-13-11-23(12-14-37)39-28-24(15-33-39)27(30)31-18-32-28/h2-10,15,17-18,23H,11-14,16H2,1H3,(H2,30,31,32).

What are the key properties of 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 516.61 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68752874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).