2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol

C27H34ClFN8O4 — CID 155624509

About 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol

2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (PubChem CID 155624509) has the molecular formula C27H34ClFN8O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• PubChem CID: 155624509
• Molecular Formula: C27H34ClFN8O4
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol
• SMILES: COc1cc(N(C)CCN2CCCCC2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C27H34ClFN8O4/c1-27(2,38)17-12-19(29)18(28)13-20(17)32-25-30-16-31-26(34-25)33-21-14-23(37(39)40)22(15-24(21)41-4)35(3)10-11-36-8-6-5-7-9-36/h12-16,38H,5-11H2,1-4H3,(H2,30,31,32,33,34)
• InChIKey: PBJVTRDPSNCAGZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The IUPAC name of 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol (CID 155624509) is 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol.

What is the SMILES notation for 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The canonical SMILES for 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol is COc1cc(N(C)CCN2CCCCC2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(Cl)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

The InChIKey is PBJVTRDPSNCAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClFN8O4/c1-27(2,38)17-12-19(29)18(28)13-20(17)32-25-30-16-31-26(34-25)33-21-14-23(37(39)40)22(15-24(21)41-4)35(3)10-11-36-8-6-5-7-9-36/h12-16,38H,5-11H2,1-4H3,(H2,30,31,32,33,34).

What are the key properties of 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol?

2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol has a molecular weight of 589.07 g/mol, XLogP of 5.22, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-5-fluoro-2-[[4-[2-methoxy-4-[methyl(2-piperidin-1-ylethyl)amino]-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol is sourced from PubChem (CID 155624509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).