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

C32H28Cl2F2N10O2S — CID 166081797

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 166081797) has the molecular formula C32H28Cl2F2N10O2S and a molecular weight of 725.61 g/mol. Its IUPAC name is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-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-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• PubChem CID: 166081797
• Molecular Formula: C32H28Cl2F2N10O2S
• Molecular Weight: 725.61 g/mol
• Exact Mass: 724.15
• IUPAC Name: 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
• SMILES: CC(C)N1CCN(c2cccc3c2nnn3-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)CC1
• InChI: InChI=1S/C32H28Cl2F2N10O2S/c1-18(2)44-13-15-45(16-14-44)23-6-4-7-24-31(23)41-43-46(24)26-12-11-22-30(39-26)32(38-17-37-22)40-29-20(35)9-10-21(28(29)36)42-49(47,48)25-8-3-5-19(33)27(25)34/h3-12,17-18,42H,13-16H2,1-2H3,(H,37,38,40)
• InChIKey: NFPIZDQESKHPIK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.61
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-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-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 166081797) is 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-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-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-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-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is CC(C)N1CCN(c2cccc3c2nnn3-c2ccc3ncnc(Nc4c(F)ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)c4F)c3n2)CC1.

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

The InChIKey is NFPIZDQESKHPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2F2N10O2S/c1-18(2)44-13-15-45(16-14-44)23-6-4-7-24-31(23)41-43-46(24)26-12-11-22-30(39-26)32(38-17-37-22)40-29-20(35)9-10-21(28(29)36)42-49(47,48)25-8-3-5-19(33)27(25)34/h3-12,17-18,42H,13-16H2,1-2H3,(H,37,38,40).

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

2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 725.61 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dichloro-N-[2,4-difluoro-3-[[6-[4-(4-propan-2-ylpiperazin-1-yl)benzotriazol-1-yl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 166081797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).