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

C30H27N9O — CID 11261076

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

1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11261076) has the molecular formula C30H27N9O and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 11261076
• Molecular Formula: C30H27N9O
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncon4)cc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C30H27N9O/c31-28-26-16-36-39(30(26)34-18-33-28)24-10-12-38(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)29-35-19-40-37-29/h1-9,14-16,18-19,24H,10-13,17H2,(H2,31,33,34)
• InChIKey: SKBAKRCESRVMPS-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 124.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11261076) is 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncon4)cc3-c3ccccc3)cc2)CC1.

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

The InChIKey is SKBAKRCESRVMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O/c31-28-26-16-36-39(30(26)34-18-33-28)24-10-12-38(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)29-35-19-40-37-29/h1-9,14-16,18-19,24H,10-13,17H2,(H2,31,33,34).

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

1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 529.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[4-[5-(1,2,4-oxadiazol-3-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11261076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).