2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C74H71F9N26 — CID 158753353

IUPAC2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N[C@H]2CCN(C)C2)nc1.CNCCNc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC2CCN(C)C2)cc1
InChIInChI=1S/C26H25F3N8.C25H24F3N9.C23H22F3N9/c1-15(16-3-5-19(6-4-16)35-20-7-8-37(2)14-20)34-25-33-11-17(10-30)23(36-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-14(15-3-4-21(30-9-15)35-18-5-6-37(2)13-18)34-24-33-10-16(8-29)22(36-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-3-4-19(30-9-14)29-6-5-28-2)34-22-33-10-15(8-27)20(35-22)18-12-32-21-17(18)7-16(11-31-21)23(24,25)26/h3-6,9,11-13,15,20,35H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,30,35)(H,31,32)(H,33,34,36);3-4,7,9-13,28H,5-6H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35)/t15-,20?;14?,18-;/m10./s1
InChIKeyINTIBOLMCPIQLO-XEISOFGASA-N
MW1495.55 g/mol
LogP13.90
Rot. Bonds20

About 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158753353) has the molecular formula C74H71F9N26 and a molecular weight of 1495.55 g/mol. Its IUPAC name is 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID158753353
Molecular FormulaC74H71F9N26
Molecular Weight1495.55 g/mol
Exact Mass1494.62
IUPAC Name2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N[C@H]2CCN(C)C2)nc1.CNCCNc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC2CCN(C)C2)cc1
InChIInChI=1S/C26H25F3N8.C25H24F3N9.C23H22F3N9/c1-15(16-3-5-19(6-4-16)35-20-7-8-37(2)14-20)34-25-33-11-17(10-30)23(36-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-14(15-3-4-21(30-9-15)35-18-5-6-37(2)13-18)34-24-33-10-16(8-29)22(36-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-3-4-19(30-9-14)29-6-5-28-2)34-22-33-10-15(8-27)20(35-22)18-12-32-21-17(18)7-16(11-31-21)23(24,25)26/h3-6,9,11-13,15,20,35H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,30,35)(H,31,32)(H,33,34,36);3-4,7,9-13,28H,5-6H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35)/t15-,20?;14?,18-;/m10./s1
InChIKeyINTIBOLMCPIQLO-XEISOFGASA-N
XLogP13.90
TPSA351.22 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.55
LogP ≤ 513.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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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-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158753353) is 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N[C@H]2CCN(C)C2)nc1.CNCCNc1ccc(C(C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(NC2CCN(C)C2)cc1.
What is the InChIKey of 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is INTIBOLMCPIQLO-XEISOFGASA-N. The full InChI is InChI=1S/C26H25F3N8.C25H24F3N9.C23H22F3N9/c1-15(16-3-5-19(6-4-16)35-20-7-8-37(2)14-20)34-25-33-11-17(10-30)23(36-25)22-13-32-24-21(22)9-18(12-31-24)26(27,28)29;1-14(15-3-4-21(30-9-15)35-18-5-6-37(2)13-18)34-24-33-10-16(8-29)22(36-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-3-4-19(30-9-14)29-6-5-28-2)34-22-33-10-15(8-27)20(35-22)18-12-32-21-17(18)7-16(11-31-21)23(24,25)26/h3-6,9,11-13,15,20,35H,7-8,14H2,1-2H3,(H,31,32)(H,33,34,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,30,35)(H,31,32)(H,33,34,36);3-4,7,9-13,28H,5-6H2,1-2H3,(H,29,30)(H,31,32)(H,33,34,35)/t15-,20?;14?,18-;/m10./s1.
What are the key properties of 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 1495.55 g/mol, XLogP of 13.90, 20 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-(methylamino)ethylamino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[4-[(1-methylpyrrolidin-3-yl)amino]phenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-1-methylpyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158753353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).