N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide

C34H34ClFN6O3 — CID 143748807

About N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide

N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide (PubChem CID 143748807) has the molecular formula C34H34ClFN6O3 and a molecular weight of 629.14 g/mol. Its IUPAC name is N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 143748807
• Molecular Formula: C34H34ClFN6O3
• Molecular Weight: 629.14 g/mol
• Exact Mass: 628.24
• IUPAC Name: N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)NC1CCN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)C1
• InChI: InChI=1S/C34H34ClFN6O3/c1-22(43)39-28-10-12-42(17-28)19-29(44)18-41-11-9-25(16-41)24-5-7-32-30(14-24)34(38-21-37-32)40-27-6-8-33(31(35)15-27)45-20-23-3-2-4-26(36)13-23/h2-9,11,13-16,21,28-29,44H,10,12,17-20H2,1H3,(H,39,43)(H,37,38,40)
• InChIKey: WWVWWZVTUSOEHO-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 104.54 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	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide (CID 143748807) is N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide.

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

The canonical SMILES for N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(CC(O)Cn2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)c2)C1.

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

The InChIKey is WWVWWZVTUSOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN6O3/c1-22(43)39-28-10-12-42(17-28)19-29(44)18-41-11-9-25(16-41)24-5-7-32-30(14-24)34(38-21-37-32)40-27-6-8-33(31(35)15-27)45-20-23-3-2-4-26(36)13-23/h2-9,11,13-16,21,28-29,44H,10,12,17-20H2,1H3,(H,39,43)(H,37,38,40).

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

N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide has a molecular weight of 629.14 g/mol, XLogP of 5.78, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]pyrrol-1-yl]-2-hydroxypropyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 143748807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).