2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

C30H20Cl2F2N8O2S — CID 166081255

About 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide

2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (PubChem CID 166081255) has the molecular formula C30H20Cl2F2N8O2S and a molecular weight of 665.51 g/mol. Its IUPAC name is 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• PubChem CID: 166081255
• Molecular Formula: C30H20Cl2F2N8O2S
• Molecular Weight: 665.51 g/mol
• Exact Mass: 664.08
• IUPAC Name: 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide
• SMILES: CC(C)(C#N)c1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1
• InChI: InChI=1S/C30H20Cl2F2N8O2S/c1-30(2,13-35)16-5-3-7-21-26(16)38-15-42(21)23-12-11-20-28(39-23)29(37-14-36-20)40-27-18(33)9-10-19(25(27)34)41-45(43,44)22-8-4-6-17(31)24(22)32/h3-12,14-15,41H,1-2H3,(H,36,37,40)
• InChIKey: ZPCGAVMXJRJYAL-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 138.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.51
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide (CID 166081255) is 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide.

What is the SMILES notation for 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is CC(C)(C#N)c1cccc2c1ncn2-c1ccc2ncnc(Nc3c(F)ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)c3F)c2n1.

What is the InChIKey of 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?

The InChIKey is ZPCGAVMXJRJYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2F2N8O2S/c1-30(2,13-35)16-5-3-7-21-26(16)38-15-42(21)23-12-11-20-28(39-23)29(37-14-36-20)40-27-18(33)9-10-19(25(27)34)41-45(43,44)22-8-4-6-17(31)24(22)32/h3-12,14-15,41H,1-2H3,(H,36,37,40).

What are the key properties of 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide?

2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide has a molecular weight of 665.51 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[3-[[6-[4-(2-cyanopropan-2-yl)benzimidazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2,4-difluorophenyl]benzenesulfonamide is sourced from PubChem (CID 166081255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).