4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide

C30H23ClF2N8O3S — CID 166081426

About 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide

4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide (PubChem CID 166081426) has the molecular formula C30H23ClF2N8O3S and a molecular weight of 649.08 g/mol. Its IUPAC name is 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide
• PubChem CID: 166081426
• Molecular Formula: C30H23ClF2N8O3S
• Molecular Weight: 649.08 g/mol
• Exact Mass: 648.13
• IUPAC Name: 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide
• SMILES: CN(C)C(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2cccc(N)c12
• InChI: InChI=1S/C30H23ClF2N8O3S/c1-40(2)30(42)16-14-41(22-8-5-7-19(34)25(16)22)24-13-12-21-28(37-24)29(36-15-35-21)38-27-18(32)10-11-20(26(27)33)39-45(43,44)23-9-4-3-6-17(23)31/h3-15,39H,34H2,1-2H3,(H,35,36,38)
• InChIKey: NGLFDDLVPKUZRH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 148.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
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]-N,N-dimethylindole-3-carboxamide?

The IUPAC name of 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide (CID 166081426) is 4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide.

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

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

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

The InChIKey is NGLFDDLVPKUZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N8O3S/c1-40(2)30(42)16-14-41(22-8-5-7-19(34)25(16)22)24-13-12-21-28(37-24)29(36-15-35-21)38-27-18(32)10-11-20(26(27)33)39-45(43,44)23-9-4-3-6-17(23)31/h3-15,39H,34H2,1-2H3,(H,35,36,38).

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

4-amino-1-[4-[3-[(2-chlorophenyl)sulfonylamino]-2,6-difluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-N,N-dimethylindole-3-carboxamide has a molecular weight of 649.08 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 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]-N,N-dimethylindole-3-carboxamide is sourced from PubChem (CID 166081426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).