2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide

C31H24Cl2FN7O3S — CID 172879087

About 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide

2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide (PubChem CID 172879087) has the molecular formula C31H24Cl2FN7O3S and a molecular weight of 664.55 g/mol. Its IUPAC name is 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide
• PubChem CID: 172879087
• Molecular Formula: C31H24Cl2FN7O3S
• Molecular Weight: 664.55 g/mol
• Exact Mass: 663.10
• IUPAC Name: 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide
• SMILES: CN(C)CC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4Cl)c3n2)c2ccccc12
• InChI: InChI=1S/C31H24Cl2FN7O3S/c1-40(2)16-25(42)19-15-41(24-9-5-3-7-18(19)24)27-14-13-23-30(37-27)31(36-17-35-23)38-29-21(34)11-12-22(28(29)33)39-45(43,44)26-10-6-4-8-20(26)32/h3-15,17,39H,16H2,1-2H3,(H,35,36,38)
• InChIKey: OSWGGIMRSUKLIB-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide (CID 172879087) is 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide is CN(C)CC(=O)c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4Cl)c3n2)c2ccccc12.

What is the InChIKey of 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide?

The InChIKey is OSWGGIMRSUKLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2FN7O3S/c1-40(2)16-25(42)19-15-41(24-9-5-3-7-18(19)24)27-14-13-23-30(37-27)31(36-17-35-23)38-29-21(34)11-12-22(28(29)33)39-45(43,44)26-10-6-4-8-20(26)32/h3-15,17,39H,16H2,1-2H3,(H,35,36,38).

What are the key properties of 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide?

2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide has a molecular weight of 664.55 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-chloro-3-[[6-[3-[2-(dimethylamino)acetyl]indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 172879087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).