N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide

C31H48N8O2 — CID 131981001

About N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide

N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 131981001) has the molecular formula C31H48N8O2 and a molecular weight of 564.78 g/mol. Its IUPAC name is N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide
• PubChem CID: 131981001
• Molecular Formula: C31H48N8O2
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.39
• IUPAC Name: N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide
• SMILES: CNCCN(C)Cc1cccc(-c2cc(C(=O)NCCCCC(=O)NCC3CCN3C)c3c(n2)N(C(C)C)NC3)c1
• InChI: InChI=1S/C31H48N8O2/c1-22(2)39-30-27(20-35-39)26(31(41)33-13-7-6-11-29(40)34-19-25-12-15-38(25)5)18-28(36-30)24-10-8-9-23(17-24)21-37(4)16-14-32-3/h8-10,17-18,22,25,32,35H,6-7,11-16,19-21H2,1-5H3,(H,33,41)(H,34,40)
• InChIKey: OTCWMUDOJWADQA-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 104.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.78
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide?

The IUPAC name of N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide (CID 131981001) is N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide?

The canonical SMILES for N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide is CNCCN(C)Cc1cccc(-c2cc(C(=O)NCCCCC(=O)NCC3CCN3C)c3c(n2)N(C(C)C)NC3)c1.

What is the InChIKey of N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide?

The InChIKey is OTCWMUDOJWADQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N8O2/c1-22(2)39-30-27(20-35-39)26(31(41)33-13-7-6-11-29(40)34-19-25-12-15-38(25)5)18-28(36-30)24-10-8-9-23(17-24)21-37(4)16-14-32-3/h8-10,17-18,22,25,32,35H,6-7,11-16,19-21H2,1-5H3,(H,33,41)(H,34,40).

What are the key properties of N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide?

N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 564.78 g/mol, XLogP of 2.35, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1-methylazetidin-2-yl)methylamino]-5-oxopentyl]-6-[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-1-propan-2-yl-2,3-dihydropyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 131981001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).