[4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone

C56H56F2N12O2 — CID 123295430

About [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone

[4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (PubChem CID 123295430) has the molecular formula C56H56F2N12O2 and a molecular weight of 967.14 g/mol. Its IUPAC name is [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
• PubChem CID: 123295430
• Molecular Formula: C56H56F2N12O2
• Molecular Weight: 967.14 g/mol
• Exact Mass: 966.46
• IUPAC Name: [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1cnc(N)c(C2CCC(N3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5ccc(N)nc5)cc4F)CC3)C2)c1
• InChI: InChI=1S/C56H56F2N12O2/c1-3-49-44(14-5-35-7-18-51(59)61-31-35)52(65-33-63-49)38-9-16-43(47(57)29-38)56(72)70-25-21-68(22-26-70)41-11-8-37(28-41)46-27-36(32-62-54(46)60)6-15-45-50(4-2)64-34-66-53(45)39-10-17-42(48(58)30-39)55(71)69-23-19-67(20-24-69)40-12-13-40/h7,9-10,16-18,27,29-34,37,40-41H,3-4,8,11-13,19-26,28H2,1-2H3,(H2,59,61)(H2,60,62)
• InChIKey: DCCSHWQRVDVGTM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 176.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.14
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?

The IUPAC name of [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone (CID 123295430) is [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(F)c2)c1C#Cc1cnc(N)c(C2CCC(N3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5ccc(N)nc5)cc4F)CC3)C2)c1.

What is the InChIKey of [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?

The InChIKey is DCCSHWQRVDVGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56F2N12O2/c1-3-49-44(14-5-35-7-18-51(59)61-31-35)52(65-33-63-49)38-9-16-43(47(57)29-38)56(72)70-25-21-68(22-26-70)41-11-8-37(28-41)46-27-36(32-62-54(46)60)6-15-45-50(4-2)64-34-66-53(45)39-10-17-42(48(58)30-39)55(71)69-23-19-67(20-24-69)40-12-13-40/h7,9-10,16-18,27,29-34,37,40-41H,3-4,8,11-13,19-26,28H2,1-2H3,(H2,59,61)(H2,60,62).

What are the key properties of [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone?

[4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone has a molecular weight of 967.14 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-[6-amino-5-[3-[4-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]piperazin-1-yl]cyclopentyl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]-(4-cyclopropylpiperazin-1-yl)methanone is sourced from PubChem (CID 123295430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).