2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C129H133F15N44 — CID 159959884

IUPAC2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CNCCCNc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCCN(C)C)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCN(C)C)nc1
InChIInChI=1S/C27H28F3N9.C26H26F3N9.C26H28F3N9.C25H26F3N9.C25H25F3N8/c1-16(2)38-6-8-39(9-7-38)23-5-4-18(12-32-23)17(3)36-26-35-13-19(11-31)24(37-26)22-15-34-25-21(22)10-20(14-33-25)27(28,29)30;1-3-37-6-8-38(9-7-37)22-5-4-17(12-31-22)16(2)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-16(17-6-7-22(31-12-17)38(4)9-5-8-37(2)3)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-15(16-5-6-21(30-11-16)37(4)8-7-36(2)3)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-15(16-4-6-19(7-5-16)31-9-3-8-30-2)35-24-34-12-17(11-29)22(36-24)21-14-33-23-20(21)10-18(13-32-23)25(26,27)28/h4-5,10,12-17H,6-9H2,1-3H3,(H,33,34)(H,35,36,37);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36);6-7,10,12-16H,5,8-9H2,1-4H3,(H,32,33)(H,34,35,36);5-6,9,11-15H,7-8H2,1-4H3,(H,31,32)(H,33,34,35);4-7,10,12-15,30-31H,3,8-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-;2*16-;2*15-/m11111/s1
InChIKeyODEQYARJQLEEKB-ZWMVAPFASA-N
MW2584.76 g/mol
LogP24.08
Rot. Bonds38

About 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159959884) has the molecular formula C129H133F15N44 and a molecular weight of 2584.76 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159959884
Molecular FormulaC129H133F15N44
Molecular Weight2584.76 g/mol
Exact Mass2583.15
IUPAC Name2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CNCCCNc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCCN(C)C)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCN(C)C)nc1
InChIInChI=1S/C27H28F3N9.C26H26F3N9.C26H28F3N9.C25H26F3N9.C25H25F3N8/c1-16(2)38-6-8-39(9-7-38)23-5-4-18(12-32-23)17(3)36-26-35-13-19(11-31)24(37-26)22-15-34-25-21(22)10-20(14-33-25)27(28,29)30;1-3-37-6-8-38(9-7-37)22-5-4-17(12-31-22)16(2)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-16(17-6-7-22(31-12-17)38(4)9-5-8-37(2)3)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-15(16-5-6-21(30-11-16)37(4)8-7-36(2)3)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-15(16-4-6-19(7-5-16)31-9-3-8-30-2)35-24-34-12-17(11-29)22(36-24)21-14-33-23-20(21)10-18(13-32-23)25(26,27)28/h4-5,10,12-17H,6-9H2,1-3H3,(H,33,34)(H,35,36,37);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36);6-7,10,12-16H,5,8-9H2,1-4H3,(H,32,33)(H,34,35,36);5-6,9,11-15H,7-8H2,1-4H3,(H,31,32)(H,33,34,35);4-7,10,12-15,30-31H,3,8-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-;2*16-;2*15-/m11111/s1
InChIKeyODEQYARJQLEEKB-ZWMVAPFASA-N
XLogP24.08
TPSA552.94 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002584.76
LogP ≤ 524.08
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(4-Methyl-piperazin-1-yl)-phenyl]-5H-dipyrido[2,3-b;2',3'-d]pyrrole-2-carbonitrile
CID 44594105
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-5-carbonitrile
CID 155649685
4-[(1S,4S)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidine-5-carbonitrile
CID 155649691
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 142751761
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-[2-(4-methyl-1-piperidyl)-4-pyridyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 118413842
(S)-1-(3-(2-(piperidine-3-amino)-5-(trifluoromethyl)pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl)piperidine-4-nitrile
CID 167141952
2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]pyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 24850250
2-[[(1R)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25019931
2-[[(1R)-1-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25019934
2-[[(1R)-1-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25019935
2-[[(1R)-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25019988
2-[1-(6-piperazin-1-ylpyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020093

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159959884) is 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)N1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.CNCCCNc1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCCN(C)C)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N(C)CCN(C)C)nc1.
What is the InChIKey of 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is ODEQYARJQLEEKB-ZWMVAPFASA-N. The full InChI is InChI=1S/C27H28F3N9.C26H26F3N9.C26H28F3N9.C25H26F3N9.C25H25F3N8/c1-16(2)38-6-8-39(9-7-38)23-5-4-18(12-32-23)17(3)36-26-35-13-19(11-31)24(37-26)22-15-34-25-21(22)10-20(14-33-25)27(28,29)30;1-3-37-6-8-38(9-7-37)22-5-4-17(12-31-22)16(2)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-16(17-6-7-22(31-12-17)38(4)9-5-8-37(2)3)35-25-34-13-18(11-30)23(36-25)21-15-33-24-20(21)10-19(14-32-24)26(27,28)29;1-15(16-5-6-21(30-11-16)37(4)8-7-36(2)3)34-24-33-12-17(10-29)22(35-24)20-14-32-23-19(20)9-18(13-31-23)25(26,27)28;1-15(16-4-6-19(7-5-16)31-9-3-8-30-2)35-24-34-12-17(11-29)22(36-24)21-14-33-23-20(21)10-18(13-32-23)25(26,27)28/h4-5,10,12-17H,6-9H2,1-3H3,(H,33,34)(H,35,36,37);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36);6-7,10,12-16H,5,8-9H2,1-4H3,(H,32,33)(H,34,35,36);5-6,9,11-15H,7-8H2,1-4H3,(H,31,32)(H,33,34,35);4-7,10,12-15,30-31H,3,8-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-;2*16-;2*15-/m11111/s1.
What are the key properties of 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2584.76 g/mol, XLogP of 24.08, 38 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[3-(methylamino)propylamino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 159959884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).