2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol

C27H36Cl2N8O2 — CID 166712477

About 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol

2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (PubChem CID 166712477) has the molecular formula C27H36Cl2N8O2 and a molecular weight of 575.55 g/mol. Its IUPAC name is 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• PubChem CID: 166712477
• Molecular Formula: C27H36Cl2N8O2
• Molecular Weight: 575.55 g/mol
• Exact Mass: 574.23
• IUPAC Name: 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• SMILES: C=CCNc1cc(Nc2ncnc(Nc3cc(Cl)c(Cl)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C27H36Cl2N8O2/c1-8-9-30-21-14-22(24(39-7)15-23(21)37(6)11-10-36(4)5)34-26-32-16-31-25(35-26)33-20-13-19(29)18(28)12-17(20)27(2,3)38/h8,12-16,30,38H,1,9-11H2,2-7H3,(H2,31,32,33,34,35)
• InChIKey: PABXNFJBSJNAKN-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 110.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (CID 166712477) is 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The canonical SMILES for 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol is C=CCNc1cc(Nc2ncnc(Nc3cc(Cl)c(Cl)cc3C(C)(C)O)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The InChIKey is PABXNFJBSJNAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N8O2/c1-8-9-30-21-14-22(24(39-7)15-23(21)37(6)11-10-36(4)5)34-26-32-16-31-25(35-26)33-20-13-19(29)18(28)12-17(20)27(2,3)38/h8,12-16,30,38H,1,9-11H2,2-7H3,(H2,31,32,33,34,35).

What are the key properties of 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol has a molecular weight of 575.55 g/mol, XLogP of 5.50, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-dichloro-2-[[4-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enylamino)anilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 166712477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).