3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C33H33N7O2 — CID 11180486

About 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 11180486) has the molecular formula C33H33N7O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 11180486
• Molecular Formula: C33H33N7O2
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.27
• IUPAC Name: 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: Nc1nn(CCO)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12
• InChI: InChI=1S/C33H33N7O2/c34-31-27-20-26(23-6-2-1-3-7-23)30(36-32(27)39(37-31)18-19-41)24-12-10-22(11-13-24)21-38-16-14-25(15-17-38)40-29-9-5-4-8-28(29)35-33(40)42/h1-13,20,25,41H,14-19,21H2,(H2,34,37)(H,35,42)
• InChIKey: YRJDTLJIZXAPEA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 117.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 11180486) is 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Nc1nn(CCO)c2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)cc12.

What is the InChIKey of 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is YRJDTLJIZXAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O2/c34-31-27-20-26(23-6-2-1-3-7-23)30(36-32(27)39(37-31)18-19-41)24-12-10-22(11-13-24)21-38-16-14-25(15-17-38)40-29-9-5-4-8-28(29)35-33(40)42/h1-13,20,25,41H,14-19,21H2,(H2,34,37)(H,35,42).

What are the key properties of 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 559.67 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[3-amino-1-(2-hydroxyethyl)-5-phenylpyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 11180486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).