2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C27H22Cl2F2N8O2S2 — CID 166081325

About 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081325) has the molecular formula C27H22Cl2F2N8O2S2 and a molecular weight of 663.56 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081325
• Molecular Formula: C27H22Cl2F2N8O2S2
• Molecular Weight: 663.56 g/mol
• Exact Mass: 662.07
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CN1CCN(c2ncc(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)s2)CC1
• InChI: InChI=1S/C27H22Cl2F2N8O2S2/c1-38-9-11-39(12-10-38)27-32-13-20(42-27)17-7-8-19-25(35-17)26(34-14-33-19)36-24-16(30)5-6-18(23(24)31)37-43(40,41)21-4-2-3-15(28)22(21)29/h2-8,13-14,37H,9-12H2,1H3,(H,33,34,36)
• InChIKey: RBBNWHAAQSYNFO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	6.03
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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081325) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The canonical SMILES for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CN1CCN(c2ncc(-c3ccc4ncnc(Nc5c(F)ccc(NS(=O)(=O)c6cccc(Cl)c6Cl)c5F)c4n3)s2)CC1.

What is the InChIKey of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

The InChIKey is RBBNWHAAQSYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F2N8O2S2/c1-38-9-11-39(12-10-38)27-32-13-20(42-27)17-7-8-19-25(35-17)26(34-14-33-19)36-24-16(30)5-6-18(23(24)31)37-43(40,41)21-4-2-3-15(28)22(21)29/h2-8,13-14,37H,9-12H2,1H3,(H,33,34,36).

What are the key properties of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?

2,3-dichloro-N-[2,4-difluoro-3-[[6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 663.56 g/mol, XLogP of 6.03, 7 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-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).