2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

C25H21ClF4N6O2S — CID 58275284

About 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide

2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 58275284) has the molecular formula C25H21ClF4N6O2S and a molecular weight of 581.00 g/mol. Its IUPAC name is 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• PubChem CID: 58275284
• Molecular Formula: C25H21ClF4N6O2S
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
• SMILES: C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)c(Cl)c1
• InChI: InChI=1S/C25H21ClF4N6O2S/c1-13(15-4-9-20(17(26)12-15)39(31,37)38)32-23-34-19-8-7-18(14-2-5-16(27)6-3-14)33-21(19)22(35-23)36-24(10-11-24)25(28,29)30/h2-9,12-13H,10-11H2,1H3,(H2,31,37,38)(H2,32,34,35,36)/t13-/m1/s1
• InChIKey: VLOVPSWVZHULIM-CYBMUJFWSA-N
• XLogP: 5.81
• TPSA: 122.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The IUPAC name of 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 58275284) is 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

What is the SMILES notation for 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The canonical SMILES for 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is C[C@@H](Nc1nc(NC2(C(F)(F)F)CC2)c2nc(-c3ccc(F)cc3)ccc2n1)c1ccc(S(N)(=O)=O)c(Cl)c1.

What is the InChIKey of 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

The InChIKey is VLOVPSWVZHULIM-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21ClF4N6O2S/c1-13(15-4-9-20(17(26)12-15)39(31,37)38)32-23-34-19-8-7-18(14-2-5-16(27)6-3-14)33-21(19)22(35-23)36-24(10-11-24)25(28,29)30/h2-9,12-13H,10-11H2,1H3,(H2,31,37,38)(H2,32,34,35,36)/t13-/m1/s1.

What are the key properties of 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?

2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 581.00 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(1R)-1-[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 58275284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).