N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane

C29H25F6N7O3S — CID 161393789

About N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane

N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane (PubChem CID 161393789) has the molecular formula C29H25F6N7O3S and a molecular weight of 665.62 g/mol. Its IUPAC name is N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane
• PubChem CID: 161393789
• Molecular Formula: C29H25F6N7O3S
• Molecular Weight: 665.62 g/mol
• Exact Mass: 665.16
• IUPAC Name: N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane
• SMILES: CCOCC.Nc1cc(C(F)(F)F)c(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)ccc3n2)cn1
• InChI: InChI=1S/C25H15F6N7O2S.C4H10O/c26-14-4-2-5-15(27)22(14)41(39,40)38-17-6-1-3-11(20(17)28)16-7-8-18-21(35-16)23(33)37-24(36-18)12-10-34-19(32)9-13(12)25(29,30)31;1-3-5-4-2/h1-10,38H,(H2,32,34)(H2,33,36,37);3-4H2,1-2H3
• InChIKey: VTIGBZXLYPAONF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 159.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.62
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane?

The IUPAC name of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane (CID 161393789) is N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane.

What is the SMILES notation for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane?

The canonical SMILES for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane is CCOCC.Nc1cc(C(F)(F)F)c(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)ccc3n2)cn1.

What is the InChIKey of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane?

The InChIKey is VTIGBZXLYPAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N7O2S.C4H10O/c26-14-4-2-5-15(27)22(14)41(39,40)38-17-6-1-3-11(20(17)28)16-7-8-18-21(35-16)23(33)37-24(36-18)12-10-34-19(32)9-13(12)25(29,30)31;1-3-5-4-2/h1-10,38H,(H2,32,34)(H2,33,36,37);3-4H2,1-2H3.

What are the key properties of N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane?

N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane has a molecular weight of 665.62 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide;ethoxyethane is sourced from PubChem (CID 161393789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).