2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C27H33N7O2 — CID 69494700

About 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 69494700) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• PubChem CID: 69494700
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
• SMILES: CN1CCN(C(=O)c2ccc(Nc3ncc(C#CC4CC4)c(NC4CCCC4C(N)=O)n3)cc2)CC1
• InChI: InChI=1S/C27H33N7O2/c1-33-13-15-34(16-14-33)26(36)19-9-11-21(12-10-19)30-27-29-17-20(8-7-18-5-6-18)25(32-27)31-23-4-2-3-22(23)24(28)35/h9-12,17-18,22-23H,2-6,13-16H2,1H3,(H2,28,35)(H2,29,30,31,32)
• InChIKey: IJHNKNQFMAIQDC-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The IUPAC name of 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 69494700) is 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

What is the SMILES notation for 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The canonical SMILES for 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is CN1CCN(C(=O)c2ccc(Nc3ncc(C#CC4CC4)c(NC4CCCC4C(N)=O)n3)cc2)CC1.

What is the InChIKey of 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

The InChIKey is IJHNKNQFMAIQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-33-13-15-34(16-14-33)26(36)19-9-11-21(12-10-19)30-27-29-17-20(8-7-18-5-6-18)25(32-27)31-23-4-2-3-22(23)24(28)35/h9-12,17-18,22-23H,2-6,13-16H2,1H3,(H2,28,35)(H2,29,30,31,32).

What are the key properties of 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?

2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-cyclopropylethynyl)-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 69494700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).