2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol

C26H35ClFN7O3 — CID 155174434

About 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol

2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol (PubChem CID 155174434) has the molecular formula C26H35ClFN7O3 and a molecular weight of 548.06 g/mol. Its IUPAC name is 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol
• PubChem CID: 155174434
• Molecular Formula: C26H35ClFN7O3
• Molecular Weight: 548.06 g/mol
• Exact Mass: 547.25
• IUPAC Name: 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol
• SMILES: COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OC)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C26H35ClFN7O3/c1-26(2,36)15-10-17(28)16(27)11-19(15)31-24-23(38-7)14-30-25(33-24)32-20-12-18(29)21(13-22(20)37-6)35(5)9-8-34(3)4/h10-14,36H,8-9,29H2,1-7H3,(H2,30,31,32,33)
• InChIKey: WCCLMQLIGCIRFN-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 121.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.06
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol?

The IUPAC name of 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol (CID 155174434) is 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol?

The canonical SMILES for 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol is COc1cc(N(C)CCN(C)C)c(N)cc1Nc1ncc(OC)c(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol?

The InChIKey is WCCLMQLIGCIRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClFN7O3/c1-26(2,36)15-10-17(28)16(27)11-19(15)31-24-23(38-7)14-30-25(33-24)32-20-12-18(29)21(13-22(20)37-6)35(5)9-8-34(3)4/h10-14,36H,8-9,29H2,1-7H3,(H2,30,31,32,33).

What are the key properties of 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol?

2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol has a molecular weight of 548.06 g/mol, XLogP of 4.58, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-methoxypyrimidin-4-yl]amino]-4-chloro-5-fluorophenyl]propan-2-ol is sourced from PubChem (CID 155174434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).