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

C29H20ClF2N7O4S — CID 166081775

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

methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate (PubChem CID 166081775) has the molecular formula C29H20ClF2N7O4S and a molecular weight of 636.04 g/mol. Its IUPAC name is methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate
• PubChem CID: 166081775
• Molecular Formula: C29H20ClF2N7O4S
• Molecular Weight: 636.04 g/mol
• Exact Mass: 635.10
• IUPAC Name: methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate
• SMILES: COC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2cccc(N)c12
• InChI: InChI=1S/C29H20ClF2N7O4S/c1-43-29(40)15-13-39(21-7-4-6-18(33)24(15)21)23-12-11-20-27(36-23)28(35-14-34-20)37-26-17(31)9-10-19(25(26)32)38-44(41,42)22-8-3-2-5-16(22)30/h2-14,38H,33H2,1H3,(H,34,35,37)
• InChIKey: FFGZIYBXYMGLHW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 154.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.04
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate (CID 166081775) is methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate.

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

The canonical SMILES for methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate is COC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2cccc(N)c12.

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

The InChIKey is FFGZIYBXYMGLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N7O4S/c1-43-29(40)15-13-39(21-7-4-6-18(33)24(15)21)23-12-11-20-27(36-23)28(35-14-34-20)37-26-17(31)9-10-19(25(26)32)38-44(41,42)22-8-3-2-5-16(22)30/h2-14,38H,33H2,1H3,(H,34,35,37).

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

methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate has a molecular weight of 636.04 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]indole-3-carboxylate is sourced from PubChem (CID 166081775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).