bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide

C81H81N21O3 — CID 164956455

About bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide

bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (PubChem CID 164956455) has the molecular formula C81H81N21O3 and a molecular weight of 1396.68 g/mol. Its IUPAC name is bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• PubChem CID: 164956455
• Molecular Formula: C81H81N21O3
• Molecular Weight: 1396.68 g/mol
• Exact Mass: 1395.68
• IUPAC Name: bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4cnccc34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ncccc34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ncccc34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/3C27H27N7O/c1-19-13-23(5-4-21(19)18-34-11-9-33(2)10-12-34)30-27(35)22-14-20(15-29-16-22)3-6-25-24-7-8-28-17-26(24)32-31-25;2*1-19-14-23(7-6-21(19)18-34-12-10-33(2)11-13-34)30-27(35)22-15-20(16-28-17-22)5-8-25-24-4-3-9-29-26(24)32-31-25/h4-5,7-8,13-17H,9-12,18H2,1-2H3,(H,30,35)(H,31,32);2*3-4,6-7,9,14-17H,10-13,18H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: BFTXHWHKZRTCCG-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 270.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1396.68
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide?

The IUPAC name of bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide (CID 164956455) is bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide.

What is the SMILES notation for bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide?

The canonical SMILES for bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4cnccc34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ncccc34)c2)ccc1CN1CCN(C)CC1.Cc1cc(NC(=O)c2cncc(C#Cc3[nH]nc4ncccc34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide?

The InChIKey is BFTXHWHKZRTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H27N7O/c1-19-13-23(5-4-21(19)18-34-11-9-33(2)10-12-34)30-27(35)22-14-20(15-29-16-22)3-6-25-24-7-8-28-17-26(24)32-31-25;2*1-19-14-23(7-6-21(19)18-34-12-10-33(2)11-13-34)30-27(35)22-15-20(16-28-17-22)5-8-25-24-4-3-9-29-26(24)32-31-25/h4-5,7-8,13-17H,9-12,18H2,1-2H3,(H,30,35)(H,31,32);2*3-4,6-7,9,14-17H,10-13,18H2,1-2H3,(H,30,35)(H,29,31,32).

What are the key properties of bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide?

bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide has a molecular weight of 1396.68 g/mol, XLogP of 9.18, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-b]pyridin-3-yl)ethynyl]pyridine-3-carboxamide);N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-[2-(2H-pyrazolo[3,4-c]pyridin-3-yl)ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 164956455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).