1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C30H28N10 — CID 11421183

About 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11421183) has the molecular formula C30H28N10 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 11421183
• Molecular Formula: C30H28N10
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncn[nH]4)cc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C30H28N10/c31-28-26-16-37-40(30(26)35-18-33-28)24-10-12-39(13-11-24)17-20-6-8-22(9-7-20)27-25(21-4-2-1-3-5-21)14-23(15-32-27)29-34-19-36-38-29/h1-9,14-16,18-19,24H,10-13,17H2,(H2,31,33,35)(H,34,36,38)
• InChIKey: WPQHLIPHCCADRU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 127.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11421183) is 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncn[nH]4)cc3-c3ccccc3)cc2)CC1.

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

The InChIKey is WPQHLIPHCCADRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10/c31-28-26-16-37-40(30(26)35-18-33-28)24-10-12-39(13-11-24)17-20-6-8-22(9-7-20)27-25(21-4-2-1-3-5-21)14-23(15-32-27)29-34-19-36-38-29/h1-9,14-16,18-19,24H,10-13,17H2,(H2,31,33,35)(H,34,36,38).

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

1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 528.62 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11421183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).