1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

C31H31ClFN5O3 — CID 143748447

About 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (PubChem CID 143748447) has the molecular formula C31H31ClFN5O3 and a molecular weight of 576.07 g/mol. Its IUPAC name is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
• PubChem CID: 143748447
• Molecular Formula: C31H31ClFN5O3
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.21
• IUPAC Name: 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
• SMILES: CN(CCO)CC(O)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
• InChI: InChI=1S/C31H31ClFN5O3/c1-37(11-12-39)17-26(40)18-38-10-9-23(16-38)22-5-7-29-27(14-22)31(35-20-34-29)36-25-6-8-30(28(32)15-25)41-19-21-3-2-4-24(33)13-21/h2-10,13-16,20,26,39-40H,11-12,17-19H2,1H3,(H,34,35,36)
• InChIKey: BSFRUIZHPWYPFI-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 95.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	5.50
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-[2-hydroxyethyl(methyl)amino]propan-2-ol?

The IUPAC name of 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol (CID 143748447) is 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]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-[2-hydroxyethyl(methyl)amino]propan-2-ol?

The canonical SMILES for 1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol is CN(CCO)CC(O)Cn1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1.

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

The InChIKey is BSFRUIZHPWYPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O3/c1-37(11-12-39)17-26(40)18-38-10-9-23(16-38)22-5-7-29-27(14-22)31(35-20-34-29)36-25-6-8-30(28(32)15-25)41-19-21-3-2-4-24(33)13-21/h2-10,13-16,20,26,39-40H,11-12,17-19H2,1H3,(H,34,35,36).

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

1-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-3-[2-hydroxyethyl(methyl)amino]propan-2-ol has a molecular weight of 576.07 g/mol, XLogP of 5.50, 12 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-[2-hydroxyethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 143748447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).