2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C27H27F2N5O4S — CID 135197618

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197618) has the molecular formula C27H27F2N5O4S and a molecular weight of 555.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• PubChem CID: 135197618
• Molecular Formula: C27H27F2N5O4S
• Molecular Weight: 555.61 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
• SMILES: COc1ncc(-c2cc(OCCN3CCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C27H27F2N5O4S/c1-17-21-11-18(13-24(26(21)32-16-31-17)38-10-9-34-7-3-4-8-34)19-12-23(27(37-2)30-15-19)33-39(35,36)25-6-5-20(28)14-22(25)29/h5-6,11-16,33H,3-4,7-10H2,1-2H3
• InChIKey: CWUWUTZYVVHSIQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 106.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.61
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197618) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCCN3CCCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

The InChIKey is CWUWUTZYVVHSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O4S/c1-17-21-11-18(13-24(26(21)32-16-31-17)38-10-9-34-7-3-4-8-34)19-12-23(27(37-2)30-15-19)33-39(35,36)25-6-5-20(28)14-22(25)29/h5-6,11-16,33H,3-4,7-10H2,1-2H3.

What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(2-pyrrolidin-1-ylethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).