2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

C31H28N8O — CID 11555530

About 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one

2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (PubChem CID 11555530) has the molecular formula C31H28N8O and a molecular weight of 528.62 g/mol. Its IUPAC name is 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• PubChem CID: 11555530
• Molecular Formula: C31H28N8O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one
• SMILES: Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1
• InChI: InChI=1S/C31H28N8O/c32-29-26-17-36-39(30(26)35-19-34-29)23-11-14-38(15-12-23)18-20-6-8-22(9-7-20)28-24(21-4-2-1-3-5-21)16-25-27(37-28)10-13-33-31(25)40/h1-10,13,16-17,19,23H,11-12,14-15,18H2,(H,33,40)(H2,32,34,35)
• InChIKey: VVBRZLYZDJRPJI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 118.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The IUPAC name of 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one (CID 11555530) is 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4cc[nH]c(=O)c4cc3-c3ccccc3)cc2)CC1.

What is the InChIKey of 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

The InChIKey is VVBRZLYZDJRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N8O/c32-29-26-17-36-39(30(26)35-19-34-29)23-11-14-38(15-12-23)18-20-6-8-22(9-7-20)28-24(21-4-2-1-3-5-21)16-25-27(37-28)10-13-33-31(25)40/h1-10,13,16-17,19,23H,11-12,14-15,18H2,(H,33,40)(H2,32,34,35).

What are the key properties of 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one?

2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one has a molecular weight of 528.62 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenyl-6H-1,6-naphthyridin-5-one is sourced from PubChem (CID 11555530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).