5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide

C29H30N8O — CID 165053040

About 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide

5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (PubChem CID 165053040) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• PubChem CID: 165053040
• Molecular Formula: C29H30N8O
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.25
• IUPAC Name: 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2cncc(C#Cc3nn(C4CC4)c4ncncc34)c2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C29H30N8O/c1-20-13-24(5-4-22(20)18-36-11-9-35(2)10-12-36)33-29(38)23-14-21(15-30-16-23)3-8-27-26-17-31-19-32-28(26)37(34-27)25-6-7-25/h4-5,13-17,19,25H,6-7,9-12,18H2,1-2H3,(H,33,38)
• InChIKey: XPPAEZVSRYCYFS-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?

The IUPAC name of 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide (CID 165053040) is 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is Cc1cc(NC(=O)c2cncc(C#Cc3nn(C4CC4)c4ncncc34)c2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?

The InChIKey is XPPAEZVSRYCYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-20-13-24(5-4-22(20)18-36-11-9-35(2)10-12-36)33-29(38)23-14-21(15-30-16-23)3-8-27-26-17-31-19-32-28(26)37(34-27)25-6-7-25/h4-5,13-17,19,25H,6-7,9-12,18H2,1-2H3,(H,33,38).

What are the key properties of 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide?

5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 506.61 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 165053040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).