N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C28H23F2N5O4S — CID 123650636

About N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123650636) has the molecular formula C28H23F2N5O4S and a molecular weight of 563.59 g/mol. Its IUPAC name is N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• PubChem CID: 123650636
• Molecular Formula: C28H23F2N5O4S
• Molecular Weight: 563.59 g/mol
• Exact Mass: 563.14
• IUPAC Name: N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
• SMILES: COc1ncc(-c2ccc3nc(N)n(C4=CC(C)C=CC=C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C28H23F2N5O4S/c1-16-5-3-4-6-20(11-16)35-27(36)21-12-17(7-9-23(21)33-28(35)31)18-13-24(26(39-2)32-15-18)34-40(37,38)25-10-8-19(29)14-22(25)30/h3-16,34H,1-2H3,(H2,31,33)
• InChIKey: FFDPORMLTUJGEA-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 129.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.59
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The IUPAC name of N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123650636) is N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

What is the SMILES notation for N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The canonical SMILES for N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc3nc(N)n(C4=CC(C)C=CC=C4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

The InChIKey is FFDPORMLTUJGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N5O4S/c1-16-5-3-4-6-20(11-16)35-27(36)21-12-17(7-9-23(21)33-28(35)31)18-13-24(26(39-2)32-15-18)34-40(37,38)25-10-8-19(29)14-22(25)30/h3-16,34H,1-2H3,(H2,31,33).

What are the key properties of N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?

N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 563.59 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-amino-3-(3-methylcyclohepta-1,4,6-trien-1-yl)-4-oxoquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123650636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).