2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C124H96F18N40O4 — CID 159414896

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN(C)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.Cc1ccc(C)c(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)c1.N#Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(-n3cncn3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H14F3N9.C22H18F3N7.C22H17F3N6.C21H13F3N6O2.C19H17F3N6O.C18H17F3N6O/c23-22(24,25)15-5-17-18(10-29-20(17)28-9-15)19-14(6-26)8-31-21(33-19)30-7-13-1-3-16(4-2-13)34-12-27-11-32-34;1-32(2)16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(31-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-12-3-4-13(2)14(5-12)8-29-21-30-9-15(7-26)19(31-21)18-11-28-20-17(18)6-16(10-27-20)22(23,24)25;22-21(23,24)13-4-14-15(9-27-19(14)26-8-13)18-12(5-25)7-29-20(30-18)28-6-11-1-2-16-17(3-11)32-10-31-16;20-19(21,22)13-5-14-15(10-25-17(14)24-9-13)16-12(6-23)8-27-18(28-16)26-7-11-1-3-29-4-2-11;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-5,8-12H,7H2,(H,28,29)(H,30,31,33);3-7,10-12H,9H2,1-2H3,(H,27,28)(H,29,30,31);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);1-4,7-9H,6,10H2,(H,26,27)(H,28,29,30);5,8-11H,1-4,7H2,(H,24,25)(H,26,27,28);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;;;;;14-/m.....1/s1
InChIKeyLPARLYQQNFEMMJ-IWIOUCEBSA-N
MW2552.37 g/mol
LogP25.17
Rot. Bonds27

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159414896) has the molecular formula C124H96F18N40O4 and a molecular weight of 2552.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159414896
Molecular FormulaC124H96F18N40O4
Molecular Weight2552.37 g/mol
Exact Mass2550.83
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN(C)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.Cc1ccc(C)c(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)c1.N#Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(-n3cncn3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C22H14F3N9.C22H18F3N7.C22H17F3N6.C21H13F3N6O2.C19H17F3N6O.C18H17F3N6O/c23-22(24,25)15-5-17-18(10-29-20(17)28-9-15)19-14(6-26)8-31-21(33-19)30-7-13-1-3-16(4-2-13)34-12-27-11-32-34;1-32(2)16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(31-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-12-3-4-13(2)14(5-12)8-29-21-30-9-15(7-26)19(31-21)18-11-28-20-17(18)6-16(10-27-20)22(23,24)25;22-21(23,24)13-4-14-15(9-27-19(14)26-8-13)18-12(5-25)7-29-20(30-18)28-6-11-1-2-16-17(3-11)32-10-31-16;20-19(21,22)13-5-14-15(10-25-17(14)24-9-13)16-12(6-23)8-27-18(28-16)26-7-11-1-3-29-4-2-11;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-5,8-12H,7H2,(H,28,29)(H,30,31,33);3-7,10-12H,9H2,1-2H3,(H,27,28)(H,29,30,31);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);1-4,7-9H,6,10H2,(H,26,27)(H,28,29,30);5,8-11H,1-4,7H2,(H,24,25)(H,26,27,28);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;;;;;14-/m.....1/s1
InChIKeyLPARLYQQNFEMMJ-IWIOUCEBSA-N
XLogP25.17
TPSA623.55 Ų
H-Bond Donors13
H-Bond Acceptors38
Rotatable Bonds27
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002552.37
LogP ≤ 525.17
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol
CID 157378257
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 157520808
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-[1-(4-methylpiperazin-1-yl)sulfonylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[1-(1-ethylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine;3-(3,5-difluoro-2-methoxyphenyl)-5-[4-(4-methylsulfonylpiperazin-1-yl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridine;2-[4-[1-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-4-yl]piperazin-1-yl]ethanol;[2,4-difluoro-6-[5-[1-(1-propylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanol
CID 158054134
2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158411233
4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-5-yl)benzonitrile;5-(4-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;5-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-5-(3-propan-2-ylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;4-[2-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzonitrile;N-(4-morpholin-4-ylphenyl)-5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 158581326
2-(2,3-dihydro-1H-inden-1-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(3,4-dihydroxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-hydroxybutan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(4-oxopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-propan-2-yloxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 159092894
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1S)-2-methoxy-1-phenylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(4-oxopentylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(4-propan-2-yloxyphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 159188608
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxy-3-methylphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-cyclopenta[d]pyrimidine;6-(2-methoxy-4-pyridinyl)-4-[4-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 159241762
4-[4-[4-(1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-[1-(1-fluoroethyl)pyrazol-4-yl]-7H-cyclopenta[d]pyrimidine;6-(4-methylphenyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 159600755
4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-[4-[4-(1-fluoroethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile;4-[4-[4-[4-(6-methoxy-3-pyridinyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidin-6-yl]benzonitrile
CID 159742136
2-[[(2S)-2,3-dihydroxypropyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-(4-ethoxyphenyl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;N-[(1-ethylpyrrolidin-2-yl)methyl]-5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;2-[(2-hydroxy-1-pyridin-3-ylethyl)amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;(2R)-2-[[5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-methylbutan-1-ol;5-isocyano-4-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]pyrimidin-2-amine
CID 160341591
[3-[2-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol;[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol;[3-[2-[(2,4-dimethylphenyl)methylamino]pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol;[2-(4-fluorophenyl)-3-[2-[(4-methylphenyl)methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol;2-[[2-(4-fluorophenyl)-3-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 161313890

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159414896) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN(C)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.Cc1ccc(C)c(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)c1.N#Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc(-n3cncn3)cc2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is LPARLYQQNFEMMJ-IWIOUCEBSA-N. The full InChI is InChI=1S/C22H14F3N9.C22H18F3N7.C22H17F3N6.C21H13F3N6O2.C19H17F3N6O.C18H17F3N6O/c23-22(24,25)15-5-17-18(10-29-20(17)28-9-15)19-14(6-26)8-31-21(33-19)30-7-13-1-3-16(4-2-13)34-12-27-11-32-34;1-32(2)16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(31-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-12-3-4-13(2)14(5-12)8-29-21-30-9-15(7-26)19(31-21)18-11-28-20-17(18)6-16(10-27-20)22(23,24)25;22-21(23,24)13-4-14-15(9-27-19(14)26-8-13)18-12(5-25)7-29-20(30-18)28-6-11-1-2-16-17(3-11)32-10-31-16;20-19(21,22)13-5-14-15(10-25-17(14)24-9-13)16-12(6-23)8-27-18(28-16)26-7-11-1-3-29-4-2-11;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h1-5,8-12H,7H2,(H,28,29)(H,30,31,33);3-7,10-12H,9H2,1-2H3,(H,27,28)(H,29,30,31);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);1-4,7-9H,6,10H2,(H,26,27)(H,28,29,30);5,8-11H,1-4,7H2,(H,24,25)(H,26,27,28);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;;;;;14-/m.....1/s1.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2552.37 g/mol, XLogP of 25.17, 27 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(1,2,4-triazol-1-yl)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159414896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).