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

C50H48F6N18 — CID 159538490

IUPAC2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1
InChIInChI=1S/C26H26F3N9.C24H22F3N9/c1-14-12-38(13-15(2)35-14)22-5-4-17(8-31-22)16(3)36-25-34-9-18(7-30)23(37-25)21-11-33-24-20(21)6-19(10-32-24)26(27,28)29;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/h4-6,8-11,14-16,35H,12-13H2,1-3H3,(H,32,33)(H,34,36,37);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36)/t14-,15+,16-;13?,17-/m10/s1
InChIKeyMDWZMYIZAHOYJN-GDWSRNADSA-N
MW1015.05 g/mol
LogP8.92
Rot. Bonds11

About 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159538490) has the molecular formula C50H48F6N18 and a molecular weight of 1015.05 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159538490
Molecular FormulaC50H48F6N18
Molecular Weight1015.05 g/mol
Exact Mass1014.42
IUPAC Name2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1
InChIInChI=1S/C26H26F3N9.C24H22F3N9/c1-14-12-38(13-15(2)35-14)22-5-4-17(8-31-22)16(3)36-25-34-9-18(7-30)23(37-25)21-11-33-24-20(21)6-19(10-32-24)26(27,28)29;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/h4-6,8-11,14-16,35H,12-13H2,1-3H3,(H,32,33)(H,34,36,37);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36)/t14-,15+,16-;13?,17-/m10/s1
InChIKeyMDWZMYIZAHOYJN-GDWSRNADSA-N
XLogP8.92
TPSA245.67 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001015.05
LogP ≤ 58.92
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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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Related Compounds

4-{4-[2-(1H-Indol-3-yl)-ethyl]-piperazin-1-yl}-6,7,8,9-tetrahydro-pyrimido[4,5-b]indolizine-10-carbonitrile
CID 9979854
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-6-ethylpyrimidin-2-amine
CID 25165371
8-[4-(4-Methyl-piperazin-1-yl)-phenyl]-5H-dipyrido[2,3-b;2',3'-d]pyrrole-2-carbonitrile
CID 44594105
3-[4-[4-[2-(1-Methylimidazol-2-yl)ethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 53341054
12-[6-(Piperidin-1-ylmethyl)-3-pyridinyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 58266371
9-Cyclopentyl-2-((5-(1-piperazinyl)-2-pyridinyl)amino)-9H-pyrido[4',3':4,5]-pyrrolo[2,3-d]pyrimidine-8-carbonitrile
CID 58299570
5-(2-amino-4-pyridinyl)-N-[(3-fluoro-2-pyridinyl)methyl]-2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 135283790
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
US20230339900, Example 89
CID 162760881
Cdk4/6-IN-9
CID 163321923
5-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166625278

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159538490) is 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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.C[C@@H]1CN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)C[C@H](C)N1.
What is the InChIKey of 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-pyrrolidin-3-yl]amino]-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is MDWZMYIZAHOYJN-GDWSRNADSA-N. The full InChI is InChI=1S/C26H26F3N9.C24H22F3N9/c1-14-12-38(13-15(2)35-14)22-5-4-17(8-31-22)16(3)36-25-34-9-18(7-30)23(37-25)21-11-33-24-20(21)6-19(10-32-24)26(27,28)29;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/h4-6,8-11,14-16,35H,12-13H2,1-3H3,(H,32,33)(H,34,36,37);2-3,6,8-10,12-13,17,29H,4-5,11H2,1H3,(H,30,35)(H,31,32)(H,33,34,36)/t14-,15+,16-;13?,17-/m10/s1.
What are the key properties of 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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 1015.05 g/mol, XLogP of 8.92, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[1-[6-[[(3S)-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 159538490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).