[4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

C34H35ClFN9O2 — CID 54764664

About [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone

[4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (PubChem CID 54764664) has the molecular formula C34H35ClFN9O2 and a molecular weight of 656.17 g/mol. Its IUPAC name is [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
• PubChem CID: 54764664
• Molecular Formula: C34H35ClFN9O2
• Molecular Weight: 656.17 g/mol
• Exact Mass: 655.26
• IUPAC Name: [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
• SMILES: O=C(N1CCCC1)N1CCN(CCn2cc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1
• InChI: InChI=1S/C34H35ClFN9O2/c35-29-20-27(7-9-32(29)47-22-24-4-3-5-26(36)18-24)39-33-28-19-25(6-8-30(28)37-23-38-33)31-21-45(41-40-31)17-14-42-12-15-44(16-13-42)34(46)43-10-1-2-11-43/h3-9,18-21,23H,1-2,10-17,22H2,(H,37,38,39)
• InChIKey: NXSHKTSVGXFHCZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 104.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.17
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?

The IUPAC name of [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone (CID 54764664) is [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is O=C(N1CCCC1)N1CCN(CCn2cc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)nn2)CC1.

What is the InChIKey of [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?

The InChIKey is NXSHKTSVGXFHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN9O2/c35-29-20-27(7-9-32(29)47-22-24-4-3-5-26(36)18-24)39-33-28-19-25(6-8-30(28)37-23-38-33)31-21-45(41-40-31)17-14-42-12-15-44(16-13-42)34(46)43-10-1-2-11-43/h3-9,18-21,23H,1-2,10-17,22H2,(H,37,38,39).

What are the key properties of [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone?

[4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 656.17 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]triazol-1-yl]ethyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 54764664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).