4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C31H40F2N6O4 — CID 10121424

About 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10121424) has the molecular formula C31H40F2N6O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• PubChem CID: 10121424
• Molecular Formula: C31H40F2N6O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.31
• IUPAC Name: 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
• SMILES: COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1
• InChI: InChI=1S/C31H40F2N6O4/c1-22(2)43-24-7-5-23(6-8-24)36-30(40)39-16-14-38(15-17-39)29-25-19-27(41-3)28(20-26(25)34-21-35-29)42-18-4-11-37-12-9-31(32,33)10-13-37/h5-8,19-22H,4,9-18H2,1-3H3,(H,36,40)
• InChIKey: CQEMIFOSYJYIJV-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10121424) is 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(F)(F)CC1.

What is the InChIKey of 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

The InChIKey is CQEMIFOSYJYIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O4/c1-22(2)43-24-7-5-23(6-8-24)36-30(40)39-16-14-38(15-17-39)29-25-19-27(41-3)28(20-26(25)34-21-35-29)42-18-4-11-37-12-9-31(32,33)10-13-37/h5-8,19-22H,4,9-18H2,1-3H3,(H,36,40).

What are the key properties of 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?

4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 598.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-(4,4-difluoropiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10121424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).