N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide

C28H33ClF2N6O2 — CID 24781179

About N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide

N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide (PubChem CID 24781179) has the molecular formula C28H33ClF2N6O2 and a molecular weight of 559.06 g/mol. Its IUPAC name is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide
• PubChem CID: 24781179
• Molecular Formula: C28H33ClF2N6O2
• Molecular Weight: 559.06 g/mol
• Exact Mass: 558.23
• IUPAC Name: N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide
• SMILES: COc1cc2nc(N3CCC(N(C)C(=O)C4CCCCN4C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F
• InChI: InChI=1S/C28H33ClF2N6O2/c1-35-11-5-4-6-24(35)27(38)36(2)18-9-12-37(13-10-18)28-33-23-16-25(39-3)21(31)15-19(23)26(34-28)32-22-8-7-17(29)14-20(22)30/h7-8,14-16,18,24H,4-6,9-13H2,1-3H3,(H,32,33,34)
• InChIKey: XDKHNKDIFCERTL-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.06
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide?

The IUPAC name of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide (CID 24781179) is N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide.

What is the SMILES notation for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide?

The canonical SMILES for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide is COc1cc2nc(N3CCC(N(C)C(=O)C4CCCCN4C)CC3)nc(Nc3ccc(Cl)cc3F)c2cc1F.

What is the InChIKey of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide?

The InChIKey is XDKHNKDIFCERTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF2N6O2/c1-35-11-5-4-6-24(35)27(38)36(2)18-9-12-37(13-10-18)28-33-23-16-25(39-3)21(31)15-19(23)26(34-28)32-22-8-7-17(29)14-20(22)30/h7-8,14-16,18,24H,4-6,9-13H2,1-3H3,(H,32,33,34).

What are the key properties of N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide?

N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide has a molecular weight of 559.06 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-chloro-2-fluoroanilino)-6-fluoro-7-methoxyquinazolin-2-yl]piperidin-4-yl]-N,1-dimethylpiperidine-2-carboxamide is sourced from PubChem (CID 24781179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).