2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide

C33H34N8O — CID 145287770

About 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide

2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide (PubChem CID 145287770) has the molecular formula C33H34N8O and a molecular weight of 558.69 g/mol. Its IUPAC name is 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide
• PubChem CID: 145287770
• Molecular Formula: C33H34N8O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.29
• IUPAC Name: 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N)cc2)CC1
• InChI: InChI=1S/C33H34N8O/c1-40-17-19-41(20-18-40)22-24-4-9-25(10-5-24)29-21-36-33(39-31(29)34)38-27-11-6-23(7-12-27)8-15-30-28(3-2-16-35-30)32(42)37-26-13-14-26/h2-7,9-12,16,21,26H,13-14,17-20,22H2,1H3,(H,37,42)(H3,34,36,38,39)
• InChIKey: JCLUWUWEUWAIHV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 112.30 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	558.69
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
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 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide?

The IUPAC name of 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide (CID 145287770) is 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide.

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

The canonical SMILES for 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ncccc5C(=O)NC5CC5)cc4)nc3N)cc2)CC1.

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

The InChIKey is JCLUWUWEUWAIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O/c1-40-17-19-41(20-18-40)22-24-4-9-25(10-5-24)29-21-36-33(39-31(29)34)38-27-11-6-23(7-12-27)8-15-30-28(3-2-16-35-30)32(42)37-26-13-14-26/h2-7,9-12,16,21,26H,13-14,17-20,22H2,1H3,(H,37,42)(H3,34,36,38,39).

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

2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide has a molecular weight of 558.69 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[4-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]phenyl]ethynyl]-N-cyclopropylpyridine-3-carboxamide is sourced from PubChem (CID 145287770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).