1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one

C29H35ClFN5O3 — CID 44814818

About 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one

1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one (PubChem CID 44814818) has the molecular formula C29H35ClFN5O3 and a molecular weight of 556.08 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
• PubChem CID: 44814818
• Molecular Formula: C29H35ClFN5O3
• Molecular Weight: 556.08 g/mol
• Exact Mass: 555.24
• IUPAC Name: 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one
• SMILES: CCCCN1CCN(C2CCC(Oc3cc4c(Nc5cccc(Cl)c5F)ncnc4cc3OC)CC2)CC1=O
• InChI: InChI=1S/C29H35ClFN5O3/c1-3-4-12-35-13-14-36(17-27(35)37)19-8-10-20(11-9-19)39-26-15-21-24(16-25(26)38-2)32-18-33-29(21)34-23-7-5-6-22(30)28(23)31/h5-7,15-16,18-20H,3-4,8-14,17H2,1-2H3,(H,32,33,34)
• InChIKey: KBDRZKBXXJFJNT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?

The IUPAC name of 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one (CID 44814818) is 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one.

What is the SMILES notation for 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?

The canonical SMILES for 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one is CCCCN1CCN(C2CCC(Oc3cc4c(Nc5cccc(Cl)c5F)ncnc4cc3OC)CC2)CC1=O.

What is the InChIKey of 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?

The InChIKey is KBDRZKBXXJFJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClFN5O3/c1-3-4-12-35-13-14-36(17-27(35)37)19-8-10-20(11-9-19)39-26-15-21-24(16-25(26)38-2)32-18-33-29(21)34-23-7-5-6-22(30)28(23)31/h5-7,15-16,18-20H,3-4,8-14,17H2,1-2H3,(H,32,33,34).

What are the key properties of 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one?

1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one has a molecular weight of 556.08 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]piperazin-2-one is sourced from PubChem (CID 44814818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).