4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

C27H30ClFN6O3 — CID 71029076

About 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide (PubChem CID 71029076) has the molecular formula C27H30ClFN6O3 and a molecular weight of 541.03 g/mol. Its IUPAC name is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
• PubChem CID: 71029076
• Molecular Formula: C27H30ClFN6O3
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.21
• IUPAC Name: 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)NCCN2C=CCC2)CC1
• InChI: InChI=1S/C27H30ClFN6O3/c1-37-23-16-22-19(26(32-17-31-22)33-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-12-35(13-8-18)27(36)30-9-14-34-10-2-3-11-34/h2,4-6,10,15-18H,3,7-9,11-14H2,1H3,(H,30,36)(H,31,32,33)
• InChIKey: FDRMBFHIXGKMJX-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide (CID 71029076) is 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)NCCN2C=CCC2)CC1.

What is the InChIKey of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide?

The InChIKey is FDRMBFHIXGKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFN6O3/c1-37-23-16-22-19(26(32-17-31-22)33-21-6-4-5-20(28)25(21)29)15-24(23)38-18-7-12-35(13-8-18)27(36)30-9-14-34-10-2-3-11-34/h2,4-6,10,15-18H,3,7-9,11-14H2,1H3,(H,30,36)(H,31,32,33).

What are the key properties of 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide?

4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide has a molecular weight of 541.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[2-(2,3-dihydropyrrol-1-yl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 71029076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).