N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide

C25H21F5N6O2S — CID 67161822

IUPACN-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F
InChIInChI=1S/C25H21F5N6O2S/c1-39(37,38)36-20-12-14(2-7-17(20)27)13-31-23-33-19-9-8-18(15-3-5-16(26)6-4-15)32-21(19)22(34-23)35-24(10-11-24)25(28,29)30/h2-9,12,36H,10-11,13H2,1H3,(H2,31,33,34,35)
InChIKeyKHPNKCNCUAFSDR-UHFFFAOYSA-N
MW564.54 g/mol
LogP5.46
Rot. Bonds8

About N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide

N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 67161822) has the molecular formula C25H21F5N6O2S and a molecular weight of 564.54 g/mol. Its IUPAC name is N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID67161822
Molecular FormulaC25H21F5N6O2S
Molecular Weight564.54 g/mol
Exact Mass564.14
IUPAC NameN-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F
InChIInChI=1S/C25H21F5N6O2S/c1-39(37,38)36-20-12-14(2-7-17(20)27)13-31-23-33-19-9-8-18(15-3-5-16(26)6-4-15)32-21(19)22(34-23)35-24(10-11-24)25(28,29)30/h2-9,12,36H,10-11,13H2,1H3,(H2,31,33,34,35)
InChIKeyKHPNKCNCUAFSDR-UHFFFAOYSA-N
XLogP5.46
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.54
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-chloro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
CID 67162584
3-chloro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 44621694
6-(4-fluorophenyl)-2-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275416
4-chloro-3-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfonamide
CID 44621898
CID 160712760
CID 160712760
4-[2-[(3-chloro-5-sulfamoylphenyl)methylamino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-6-yl]-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 44622555
3-chloro-5-[[[6-(6-fluoro-3-pyridinyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]benzenesulfinamide
CID 70927244
6-(4-fluorophenyl)-2-[[(1R)-1-[4-(sulfinatoamino)phenyl]ethyl]amino]-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidine
CID 58275316
6-(4-fluorophenyl)-2-N-[[6-(2-methylimidazol-1-yl)cyclohepta-1,4,6-trien-1-yl]methyl]-4-N-[1-(trifluoromethyl)cyclopropyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 91252144
2-N-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275512
2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 67163408
N-[5-[(chloroamino)methyl]-2-fluorophenyl]methanesulfonamide
CID 88577306

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide (CID 67161822) is N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is KHPNKCNCUAFSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N6O2S/c1-39(37,38)36-20-12-14(2-7-17(20)27)13-31-23-33-19-9-8-18(15-3-5-16(26)6-4-15)32-21(19)22(34-23)35-24(10-11-24)25(28,29)30/h2-9,12,36H,10-11,13H2,1H3,(H2,31,33,34,35).
What are the key properties of N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide?
N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 564.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 67161822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).