2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C33H27Cl2F2N7O4S2 — CID 166081439

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081439) has the molecular formula C33H27Cl2F2N7O4S2 and a molecular weight of 758.66 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081439
• Molecular Formula: C33H27Cl2F2N7O4S2
• Molecular Weight: 758.66 g/mol
• Exact Mass: 757.09
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CN1CCC(S(=O)(=O)c2cn(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)c3ccccc23)CC1
• InChI: InChI=1S/C33H27Cl2F2N7O4S2/c1-43-15-13-19(14-16-43)49(45,46)27-17-44(25-7-3-2-5-20(25)27)28-12-11-24-32(40-28)33(39-18-38-24)41-31-22(36)9-10-23(30(31)37)42-50(47,48)26-8-4-6-21(34)29(26)35/h2-12,17-19,42H,13-16H2,1H3,(H,38,39,41)
• InChIKey: SKBXMZAWVNSPTH-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.66
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081439) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCC(S(=O)(=O)c2cn(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)c3ccccc23)CC1.

What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is SKBXMZAWVNSPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl2F2N7O4S2/c1-43-15-13-19(14-16-43)49(45,46)27-17-44(25-7-3-2-5-20(25)27)28-12-11-24-32(40-28)33(39-18-38-24)41-31-22(36)9-10-23(30(31)37)42-50(47,48)26-8-4-6-21(34)29(26)35/h2-12,17-19,42H,13-16H2,1H3,(H,38,39,41).

What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 758.66 g/mol, XLogP of 6.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[3-(1-methylpiperidin-4-yl)sulfonylindol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).