[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

C26H32ClFN8O — CID 166924462

About [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone

[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 166924462) has the molecular formula C26H32ClFN8O and a molecular weight of 527.05 g/mol. Its IUPAC name is [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 166924462
• Molecular Formula: C26H32ClFN8O
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.24
• IUPAC Name: [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2ccc(-c3ccc(NCCNC)c(Nc4ncnc(Cl)c4N)c3F)cc2)CC1
• InChI: InChI=1S/C26H32ClFN8O/c1-3-35-12-14-36(15-13-35)26(37)18-6-4-17(5-7-18)19-8-9-20(31-11-10-30-2)23(21(19)28)34-25-22(29)24(27)32-16-33-25/h4-9,16,30-31H,3,10-15,29H2,1-2H3,(H,32,33,34)
• InChIKey: HUIPJYUCWQXPJC-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 111.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone (CID 166924462) is [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(-c3ccc(NCCNC)c(Nc4ncnc(Cl)c4N)c3F)cc2)CC1.

What is the InChIKey of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is HUIPJYUCWQXPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN8O/c1-3-35-12-14-36(15-13-35)26(37)18-6-4-17(5-7-18)19-8-9-20(31-11-10-30-2)23(21(19)28)34-25-22(29)24(27)32-16-33-25/h4-9,16,30-31H,3,10-15,29H2,1-2H3,(H,32,33,34).

What are the key properties of [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone?

[4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 527.05 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(5-amino-6-chloropyrimidin-4-yl)amino]-2-fluoro-4-[2-(methylamino)ethylamino]phenyl]phenyl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 166924462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).