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

C123H117F15N44O — CID 160952570

IUPAC2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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]2CCNC2)nc1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1.CNCCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1.C[C@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1
InChIInChI=1S/2C25H24F3N9.C25H23F3N8O.C24H22F3N9.C24H24F3N9/c2*1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28;1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-2-3-20(30-8-14)35-17-4-5-29-11-17)34-23-33-9-15(7-28)21(36-23)19-12-32-22-18(19)6-16(10-31-22)24(25,26)27;1-14(15-4-5-20(30-10-15)36(3)7-6-29-2)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2*3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36);4-5,8,10-14,29H,6-7H2,1-3H3,(H,31,32)(H,33,34,35)/t14-,15+;14-,15-;14?,18-;13?,17-;14-/m01111/s1
InChIKeySVYMWVODEWECLT-BNJJKSKYSA-N
MW2512.57 g/mol
LogP21.50
Rot. Bonds30

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

2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 160952570) has the molecular formula C123H117F15N44O and a molecular weight of 2512.57 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID160952570
Molecular FormulaC123H117F15N44O
Molecular Weight2512.57 g/mol
Exact Mass2511.02
IUPAC Name2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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]2CCNC2)nc1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1.CNCCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1.C[C@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1
InChIInChI=1S/2C25H24F3N9.C25H23F3N8O.C24H22F3N9.C24H24F3N9/c2*1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28;1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-2-3-20(30-8-14)35-17-4-5-29-11-17)34-23-33-9-15(7-28)21(36-23)19-12-32-22-18(19)6-16(10-31-22)24(25,26)27;1-14(15-4-5-20(30-10-15)36(3)7-6-29-2)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2*3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36);4-5,8,10-14,29H,6-7H2,1-3H3,(H,31,32)(H,33,34,35)/t14-,15+;14-,15-;14?,18-;13?,17-;14-/m01111/s1
InChIKeySVYMWVODEWECLT-BNJJKSKYSA-N
XLogP21.50
TPSA598.19 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms183
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002512.57
LogP ≤ 521.50
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Analyze 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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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Launch Full Analysis

Related Compounds

4-[5-[4-[4-[5-[4-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413933
4-[5-[4-[4-[5-(3-(difluoromethoxy)phenyl]-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-pyridyl]morpholine
CID 118413994
2-[[(1S)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 25020045
2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414391
2-[[(1S)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414544
2-[[(1R)-1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414571
2-[1-(6-methoxypyridin-3-yl)ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414586
2-[[(1R)-1-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 59414630
2-[3-[4-[4-(morpholin-4-ylmethyl)-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954521
2-[3-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]-6-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]acetonitrile
CID 67954636
2-N-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridin-3-yl]ethyl]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-2,5-diamine
CID 68188573
2-[[(1R)-1-[4-(1-methylpiperidin-4-yl)oxyphenyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 68188641

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 160952570) is 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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]2CCNC2)nc1.CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O[C@@H]2CCN(C)C2)nc1.CNCCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1.C[C@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CCN1.
What is the InChIKey of 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is SVYMWVODEWECLT-BNJJKSKYSA-N. The full InChI is InChI=1S/2C25H24F3N9.C25H23F3N8O.C24H22F3N9.C24H24F3N9/c2*1-14-13-37(6-5-30-14)21-4-3-16(9-31-21)15(2)35-24-34-10-17(8-29)22(36-24)20-12-33-23-19(20)7-18(11-32-23)25(26,27)28;1-14(15-3-4-21(30-9-15)37-18-5-6-36(2)13-18)34-24-33-10-16(8-29)22(35-24)20-12-32-23-19(20)7-17(11-31-23)25(26,27)28;1-13(14-2-3-20(30-8-14)35-17-4-5-29-11-17)34-23-33-9-15(7-28)21(36-23)19-12-32-22-18(19)6-16(10-31-22)24(25,26)27;1-14(15-4-5-20(30-10-15)36(3)7-6-29-2)34-23-33-11-16(9-28)21(35-23)19-13-32-22-18(19)8-17(12-31-22)24(25,26)27/h2*3-4,7,9-12,14-15,30H,5-6,13H2,1-2H3,(H,32,33)(H,34,35,36);3-4,7,9-12,14,18H,5-6,13H2,1-2H3,(H,31,32)(H,33,34,35);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36);4-5,8,10-14,29H,6-7H2,1-3H3,(H,31,32)(H,33,34,35)/t14-,15+;14-,15-;14?,18-;13?,17-;14-/m01111/s1.
What are the key properties of 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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 2512.57 g/mol, XLogP of 21.50, 30 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-[methyl-[2-(methylamino)ethyl]amino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3S)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3R)-pyrrolidin-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 160952570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).