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

C107H110F12N36 — CID 159014993

IUPAC2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@@H](N(C)C)C2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@H](N3CCCC3)C2)nc1
InChIInChI=1S/C28H28F3N9.C27H30F3N9.2C26H26F3N9/c1-17(18-4-5-24(33-12-18)40-9-6-21(16-40)39-7-2-3-8-39)37-27-36-13-19(11-32)25(38-27)23-15-35-26-22(23)10-20(14-34-26)28(29,30)31;1-5-39(6-2)10-9-38(4)23-8-7-18(13-32-23)17(3)36-26-35-14-19(12-31)24(37-26)22-16-34-25-21(22)11-20(15-33-25)27(28,29)30;1-15(16-4-5-22(31-10-16)38-7-6-19(14-38)37(2)3)35-25-34-11-17(9-30)23(36-25)21-13-33-24-20(21)8-18(12-32-24)26(27,28)29;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/h4-5,10,12-15,17,21H,2-3,6-9,16H2,1H3,(H,34,35)(H,36,37,38);7-8,11,13-17H,5-6,9-10H2,1-4H3,(H,33,34)(H,35,36,37);4-5,8,10-13,15,19H,6-7,14H2,1-3H3,(H,32,33)(H,34,35,36);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-,21+;17-;15-,19-;16-/m1111/s1
InChIKeyJSYZYVUMFKWCJJ-JJRQMQCQSA-N
MW2128.28 g/mol
LogP19.65
Rot. Bonds28

About 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 159014993) has the molecular formula C107H110F12N36 and a molecular weight of 2128.28 g/mol. Its IUPAC name is 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID159014993
Molecular FormulaC107H110F12N36
Molecular Weight2128.28 g/mol
Exact Mass2126.95
IUPAC Name2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCN(CC)CCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@@H](N(C)C)C2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@H](N3CCCC3)C2)nc1
InChIInChI=1S/C28H28F3N9.C27H30F3N9.2C26H26F3N9/c1-17(18-4-5-24(33-12-18)40-9-6-21(16-40)39-7-2-3-8-39)37-27-36-13-19(11-32)25(38-27)23-15-35-26-22(23)10-20(14-34-26)28(29,30)31;1-5-39(6-2)10-9-38(4)23-8-7-18(13-32-23)17(3)36-26-35-14-19(12-31)24(37-26)22-16-34-25-21(22)11-20(15-33-25)27(28,29)30;1-15(16-4-5-22(31-10-16)38-7-6-19(14-38)37(2)3)35-25-34-11-17(9-30)23(36-25)21-13-33-24-20(21)8-18(12-32-24)26(27,28)29;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/h4-5,10,12-15,17,21H,2-3,6-9,16H2,1H3,(H,34,35)(H,36,37,38);7-8,11,13-17H,5-6,9-10H2,1-4H3,(H,33,34)(H,35,36,37);4-5,8,10-13,15,19H,6-7,14H2,1-3H3,(H,32,33)(H,34,35,36);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-,21+;17-;15-,19-;16-/m1111/s1
InChIKeyJSYZYVUMFKWCJJ-JJRQMQCQSA-N
XLogP19.65
TPSA438.60 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002128.28
LogP ≤ 519.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-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-[(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
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166629041
5-fluoro-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166635936
5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrimidin-2-amine
CID 67199021
cis-4-[1-(2-Azetidin-1-yl-ethyl)-4-(2-trifluoromethyl-pyridin-4-yl)-1H-imidazol-2-yl]-3-fluoro-piperidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 86268400
US10399987, Example 7
CID 126537759
4-[2-[[5-[(4-Ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 137497382
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 142751761
3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 145444352
1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
CID 162676034
4-[4-(4-methyl-5-phenyl-1H-imidazol-2-yl)-1-piperidyl]-6-(2-pyrrolidin-1-yl-4-pyridyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 118413835

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 159014993) is 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCN(CC)CCN(C)c1ccc([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cn1.CCN1CCN(c2ccc([C@@H](C)Nc3ncc(C#N)c(-c4c[nH]c5ncc(C(F)(F)F)cc45)n3)cn2)CC1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@@H](N(C)C)C2)nc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CC[C@H](N3CCCC3)C2)nc1.
What is the InChIKey of 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is JSYZYVUMFKWCJJ-JJRQMQCQSA-N. The full InChI is InChI=1S/C28H28F3N9.C27H30F3N9.2C26H26F3N9/c1-17(18-4-5-24(33-12-18)40-9-6-21(16-40)39-7-2-3-8-39)37-27-36-13-19(11-32)25(38-27)23-15-35-26-22(23)10-20(14-34-26)28(29,30)31;1-5-39(6-2)10-9-38(4)23-8-7-18(13-32-23)17(3)36-26-35-14-19(12-31)24(37-26)22-16-34-25-21(22)11-20(15-33-25)27(28,29)30;1-15(16-4-5-22(31-10-16)38-7-6-19(14-38)37(2)3)35-25-34-11-17(9-30)23(36-25)21-13-33-24-20(21)8-18(12-32-24)26(27,28)29;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/h4-5,10,12-15,17,21H,2-3,6-9,16H2,1H3,(H,34,35)(H,36,37,38);7-8,11,13-17H,5-6,9-10H2,1-4H3,(H,33,34)(H,35,36,37);4-5,8,10-13,15,19H,6-7,14H2,1-3H3,(H,32,33)(H,34,35,36);4-5,10,12-16H,3,6-9H2,1-2H3,(H,32,33)(H,34,35,36)/t17-,21+;17-;15-,19-;16-/m1111/s1.
What are the key properties of 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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 2128.28 g/mol, XLogP of 19.65, 28 rotatable bonds, 8 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[6-[2-(diethylamino)ethyl-methylamino]-3-pyridinyl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-[6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-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-[6-[(3S)-3-pyrrolidin-1-ylpyrrolidin-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 159014993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).