1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide

C34H34ClFN6O3 — CID 143748518

About 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide

1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 143748518) has the molecular formula C34H34ClFN6O3 and a molecular weight of 629.14 g/mol. Its IUPAC name is 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
• PubChem CID: 143748518
• Molecular Formula: C34H34ClFN6O3
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.24
• IUPAC Name: 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide
• SMILES: NC(=O)C1CCN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)CC1
• InChI: InChI=1S/C34H34ClFN6O3/c35-30-16-27(5-7-32(30)45-20-22-2-1-3-26(36)14-22)40-34-29-15-24(4-6-31(29)38-21-39-34)25-10-13-42(17-25)19-28(43)18-41-11-8-23(9-12-41)33(37)44/h1-7,10,13-17,21,23,28,43H,8-9,11-12,18-20H2,(H2,37,44)(H,38,39,40)
• InChIKey: ZEQHBYDCONLQRY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.14
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide (CID 143748518) is 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide is NC(=O)C1CCN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)CC1.

What is the InChIKey of 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?

The InChIKey is ZEQHBYDCONLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O3/c35-30-16-27(5-7-32(30)45-20-22-2-1-3-26(36)14-22)40-34-29-15-24(4-6-31(29)38-21-39-34)25-10-13-42(17-25)19-28(43)18-41-11-8-23(9-12-41)33(37)44/h1-7,10,13-17,21,23,28,43H,8-9,11-12,18-20H2,(H2,37,44)(H,38,39,40).

What are the key properties of 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide?

1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 629.14 g/mol, XLogP of 5.77, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 143748518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).