ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C27H24F3N7O2 — CID 90702989

IUPACethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2nc(C)c(C#N)c(-c3cccc(C#N)n3)n2)C[C@H]1CC
InChIInChI=1S/C27H24F3N7O2/c1-4-18-12-22(19-11-16(27(28,29)30)9-10-23(19)37(18)26(38)39-5-2)35-25-33-15(3)20(14-32)24(36-25)21-8-6-7-17(13-31)34-21/h6-11,18,22H,4-5,12H2,1-3H3,(H,33,35,36)/t18-,22+/m1/s1
InChIKeyOYCKATOBYNVZNK-GCJKJVERSA-N
MW535.53 g/mol
LogP5.91
Rot. Bonds5

About ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 90702989) has the molecular formula C27H24F3N7O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID90702989
Molecular FormulaC27H24F3N7O2
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Nameethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2nc(C)c(C#N)c(-c3cccc(C#N)n3)n2)C[C@H]1CC
InChIInChI=1S/C27H24F3N7O2/c1-4-18-12-22(19-11-16(27(28,29)30)9-10-23(19)37(18)26(38)39-5-2)35-25-33-15(3)20(14-32)24(36-25)21-8-6-7-17(13-31)34-21/h6-11,18,22H,4-5,12H2,1-3H3,(H,33,35,36)/t18-,22+/m1/s1
InChIKeyOYCKATOBYNVZNK-GCJKJVERSA-N
XLogP5.91
TPSA127.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 139582016
2-{4-[(R)-1-(2-Methoxy-pyrimidin-5-yl)-ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl}-5-methyl-benzonitrile
CID 25060060
4-{[trans-4-(4-Acetylpiperazin-1-yl)cyclohexyl]amino} quinazoline-6-carbonitrile
CID 130274681
Ethyl 4-(4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 3744606
Ethyl 4-(6-methyl-4-phenylquinazolin-2-yl)piperazine-1-carboxylate
CID 2950708
1-[3-[[4-[[6-(Trifluoromethyl)quinolin-2-yl]amino]piperidin-1-yl]methyl]-9-azabicyclo[3.3.1]non-2-en-9-yl]ethanone
CID 44455592
Tert-butyl 4-[[4-(4-cyano-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-8-yl]amino]piperidine-1-carboxylate
CID 145986191
Methyl 4-[4-[(6-methylquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate
CID 155535119
[(3R)-3-[[6-(2-cyano-4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-[6-(trifluoromethyl)pyridin-3-yl]propyl] acetate
CID 25060847
2-[4-[[(1S)-1-(2-methoxypyrimidin-5-yl)ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-5-methylbenzonitrile
CID 25061359
5-Methyl-2-(4-((6-(trifluoromethyl)pyridin-3-yl)methylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)benzonitrile
CID 25061870
(R)-5-Methyl-2-(4-(1-(6-(trifluoromethyl)pyridin-3-yl)ethylamino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)benzonitrile
CID 25062141

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 90702989) is ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](Nc2nc(C)c(C#N)c(-c3cccc(C#N)n3)n2)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is OYCKATOBYNVZNK-GCJKJVERSA-N. The full InChI is InChI=1S/C27H24F3N7O2/c1-4-18-12-22(19-11-16(27(28,29)30)9-10-23(19)37(18)26(38)39-5-2)35-25-33-15(3)20(14-32)24(36-25)21-8-6-7-17(13-31)34-21/h6-11,18,22H,4-5,12H2,1-3H3,(H,33,35,36)/t18-,22+/m1/s1.
What are the key properties of ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 535.53 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-4-[[5-cyano-4-(6-cyano-2-pyridinyl)-6-methylpyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 90702989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).