2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C32H24ClF2N7O4S — CID 166081286

About 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081286) has the molecular formula C32H24ClF2N7O4S and a molecular weight of 676.11 g/mol. Its IUPAC name is 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081286
• Molecular Formula: C32H24ClF2N7O4S
• Molecular Weight: 676.11 g/mol
• Exact Mass: 675.13
• IUPAC Name: 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: O=C(c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2ccccc12)N1CCOCC1
• InChI: InChI=1S/C32H24ClF2N7O4S/c33-21-6-2-4-8-26(21)47(44,45)40-23-10-9-22(34)29(28(23)35)39-31-30-24(36-18-37-31)11-12-27(38-30)42-17-20(19-5-1-3-7-25(19)42)32(43)41-13-15-46-16-14-41/h1-12,17-18,40H,13-16H2,(H,36,37,39)
• InChIKey: JGVKQAXEYBYYRT-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 131.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081286) is 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is O=C(c1cn(-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5ccccc5Cl)c4F)c3n2)c2ccccc12)N1CCOCC1.

What is the InChIKey of 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is JGVKQAXEYBYYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClF2N7O4S/c33-21-6-2-4-8-26(21)47(44,45)40-23-10-9-22(34)29(28(23)35)39-31-30-24(36-18-37-31)11-12-27(38-30)42-17-20(19-5-1-3-7-25(19)42)32(43)41-13-15-46-16-14-41/h1-12,17-18,40H,13-16H2,(H,36,37,39).

What are the key properties of 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 676.11 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2,4-difluoro-3-[[6-[3-(morpholine-4-carbonyl)indol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).