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

C32H25Cl2F2N7O4S2 — CID 166081314

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081314) has the molecular formula C32H25Cl2F2N7O4S2 and a molecular weight of 744.63 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-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-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081314
• Molecular Formula: C32H25Cl2F2N7O4S2
• Molecular Weight: 744.63 g/mol
• Exact Mass: 743.08
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc(S(=O)(=O)C5CCNCC5)c5ccccc54)nc23)c1F)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C32H25Cl2F2N7O4S2/c33-20-5-3-7-25(28(20)34)49(46,47)42-22-9-8-21(35)30(29(22)36)41-32-31-23(38-17-39-32)10-11-27(40-31)43-16-26(19-4-1-2-6-24(19)43)48(44,45)18-12-14-37-15-13-18/h1-11,16-18,37,42H,12-15H2,(H,38,39,41)
• InChIKey: VBKSEAMOIJCUHE-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.63
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-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-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081314) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-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-piperidin-4-ylsulfonylindol-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-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncnc3ccc(-n4cc(S(=O)(=O)C5CCNCC5)c5ccccc54)nc23)c1F)c1cccc(Cl)c1Cl.

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

The InChIKey is VBKSEAMOIJCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25Cl2F2N7O4S2/c33-20-5-3-7-25(28(20)34)49(46,47)42-22-9-8-21(35)30(29(22)36)41-32-31-23(38-17-39-32)10-11-27(40-31)43-16-26(19-4-1-2-6-24(19)43)48(44,45)18-12-14-37-15-13-18/h1-11,16-18,37,42H,12-15H2,(H,38,39,41).

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-(3-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 744.63 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 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-piperidin-4-ylsulfonylindol-1-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).