4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid

C28H18ClF2N7O4S — CID 166081393

About 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid

4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid (PubChem CID 166081393) has the molecular formula C28H18ClF2N7O4S and a molecular weight of 622.01 g/mol. Its IUPAC name is 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid
• PubChem CID: 166081393
• Molecular Formula: C28H18ClF2N7O4S
• Molecular Weight: 622.01 g/mol
• Exact Mass: 621.08
• IUPAC Name: 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid
• SMILES: Nc1cccc2c1c(C(=O)O)cn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1
• InChI: InChI=1S/C28H18ClF2N7O4S/c29-15-4-1-2-7-21(15)43(41,42)37-18-9-8-16(30)25(24(18)31)36-27-26-19(33-13-34-27)10-11-22(35-26)38-12-14(28(39)40)23-17(32)5-3-6-20(23)38/h1-13,37H,32H2,(H,39,40)(H,33,34,36)
• InChIKey: AJZFPNSYCQMDLC-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 165.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.01
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid?

The IUPAC name of 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid (CID 166081393) is 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid.

What is the SMILES notation for 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid?

The canonical SMILES for 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid is Nc1cccc2c1c(C(=O)O)cn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4ccccc4Cl)c3F)c2n1.

What is the InChIKey of 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid?

The InChIKey is AJZFPNSYCQMDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF2N7O4S/c29-15-4-1-2-7-21(15)43(41,42)37-18-9-8-16(30)25(24(18)31)36-27-26-19(33-13-34-27)10-11-22(35-26)38-12-14(28(39)40)23-17(32)5-3-6-20(23)38/h1-13,37H,32H2,(H,39,40)(H,33,34,36).

What are the key properties of 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid?

4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid has a molecular weight of 622.01 g/mol, XLogP of 5.73, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylic acid is sourced from PubChem (CID 166081393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).