1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol

C34H36ClFN6O2 — CID 143748853

About 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol (PubChem CID 143748853) has the molecular formula C34H36ClFN6O2 and a molecular weight of 615.15 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol
• PubChem CID: 143748853
• Molecular Formula: C34H36ClFN6O2
• Molecular Weight: 615.15 g/mol
• Exact Mass: 614.26
• IUPAC Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol
• SMILES: CC1CN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)CC(C)N1
• InChI: InChI=1S/C34H36ClFN6O2/c1-22-15-42(16-23(2)39-22)19-29(43)18-41-11-10-26(17-41)25-6-8-32-30(13-25)34(38-21-37-32)40-28-7-9-33(31(35)14-28)44-20-24-4-3-5-27(36)12-24/h3-14,17,21-23,29,39,43H,15-16,18-20H2,1-2H3,(H,37,38,40)
• InChIKey: NCQJJBYXJWYKJJ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 87.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.15
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol?

The IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol (CID 143748853) is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol is CC1CN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)CC(C)N1.

What is the InChIKey of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol?

The InChIKey is NCQJJBYXJWYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN6O2/c1-22-15-42(16-23(2)39-22)19-29(43)18-41-11-10-26(17-41)25-6-8-32-30(13-25)34(38-21-37-32)40-28-7-9-33(31(35)14-28)44-20-24-4-3-5-27(36)12-24/h3-14,17,21-23,29,39,43H,15-16,18-20H2,1-2H3,(H,37,38,40).

What are the key properties of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol?

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol has a molecular weight of 615.15 g/mol, XLogP of 6.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-(3,5-dimethylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 143748853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).