3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid

C30H30ClFN4O5S — CID 122422245

About 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid

3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid (PubChem CID 122422245) has the molecular formula C30H30ClFN4O5S and a molecular weight of 613.11 g/mol. Its IUPAC name is 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid
• PubChem CID: 122422245
• Molecular Formula: C30H30ClFN4O5S
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.16
• IUPAC Name: 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid
• SMILES: COc1nc(N(Cc2ccc(OC)c(OC)c2)c2ccc(F)c(Cl)c2)c2cc(SC3CCCN(C(=O)O)C3)ccc2n1
• InChI: InChI=1S/C30H30ClFN4O5S/c1-39-26-11-6-18(13-27(26)40-2)16-36(19-7-9-24(32)23(31)14-19)28-22-15-20(8-10-25(22)33-29(34-28)41-3)42-21-5-4-12-35(17-21)30(37)38/h6-11,13-15,21H,4-5,12,16-17H2,1-3H3,(H,37,38)
• InChIKey: YZXQIZMWPQQGHM-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid?

The IUPAC name of 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid (CID 122422245) is 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid?

The canonical SMILES for 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid is COc1nc(N(Cc2ccc(OC)c(OC)c2)c2ccc(F)c(Cl)c2)c2cc(SC3CCCN(C(=O)O)C3)ccc2n1.

What is the InChIKey of 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid?

The InChIKey is YZXQIZMWPQQGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O5S/c1-39-26-11-6-18(13-27(26)40-2)16-36(19-7-9-24(32)23(31)14-19)28-22-15-20(8-10-25(22)33-29(34-28)41-3)42-21-5-4-12-35(17-21)30(37)38/h6-11,13-15,21H,4-5,12,16-17H2,1-3H3,(H,37,38).

What are the key properties of 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid?

3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid has a molecular weight of 613.11 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-fluoroanilino]-2-methoxyquinazolin-6-yl]sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 122422245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).