N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide

C29H29ClF4N6O4S2 — CID 44621822

About N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide

N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide (PubChem CID 44621822) has the molecular formula C29H29ClF4N6O4S2 and a molecular weight of 701.17 g/mol. Its IUPAC name is N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide
• PubChem CID: 44621822
• Molecular Formula: C29H29ClF4N6O4S2
• Molecular Weight: 701.17 g/mol
• Exact Mass: 700.13
• IUPAC Name: N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide
• SMILES: CC(C)(C)NS(=O)(=O)c1cc(F)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(Cl)c(S(C)(=O)=O)c4)ccc3n2)c1
• InChI: InChI=1S/C29H29ClF4N6O4S2/c1-27(2,3)40-46(43,44)19-12-16(11-18(31)14-19)15-35-26-37-22-8-7-21(17-5-6-20(30)23(13-17)45(4,41)42)36-24(22)25(38-26)39-28(9-10-28)29(32,33)34/h5-8,11-14,40H,9-10,15H2,1-4H3,(H2,35,37,38,39)
• InChIKey: QXWRALJIOKGYNP-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 143.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.17
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide?

The IUPAC name of N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide (CID 44621822) is N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide.

What is the SMILES notation for N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide?

The canonical SMILES for N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1cc(F)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(Cl)c(S(C)(=O)=O)c4)ccc3n2)c1.

What is the InChIKey of N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide?

The InChIKey is QXWRALJIOKGYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF4N6O4S2/c1-27(2,3)40-46(43,44)19-12-16(11-18(31)14-19)15-35-26-37-22-8-7-21(17-5-6-20(30)23(13-17)45(4,41)42)36-24(22)25(38-26)39-28(9-10-28)29(32,33)34/h5-8,11-14,40H,9-10,15H2,1-4H3,(H2,35,37,38,39).

What are the key properties of N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide?

N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide has a molecular weight of 701.17 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[[6-(4-chloro-3-methylsulfonylphenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]-5-fluorobenzenesulfonamide is sourced from PubChem (CID 44621822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).