4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine

C37H34Cl5F9N14O — CID 158722759

IUPAC4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine
SMILESCc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1nc(Cl)ncc1C(F)(F)F.Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H27ClN6O.C5HCl2F3N2.2C5H3ClF3N3/c1-14-13-25-22(24)28-21(14)26-15(2)19-12-16-4-3-5-17(23)20(16)18(27-19)6-7-29-8-10-30-11-9-29;6-3-2(5(8,9)10)1-11-4(7)12-3;6-4-11-1-2(3(10)12-4)5(7,8)9;6-3-2(5(7,8)9)1-11-4(10)12-3/h3-5,12-13,15H,6-11H2,1-2H3,(H3,24,25,26,28);1H;2*1H,(H2,10,11,12)/t15-;;;/m0.../s1
InChIKeyIKCVOHBIYOTGJK-CFZZCFLMSA-N
MW1039.02 g/mol
LogP9.88
Rot. Bonds6

About 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine

4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine (PubChem CID 158722759) has the molecular formula C37H34Cl5F9N14O and a molecular weight of 1039.02 g/mol. Its IUPAC name is 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine
PubChem CID158722759
Molecular FormulaC37H34Cl5F9N14O
Molecular Weight1039.02 g/mol
Exact Mass1036.13
IUPAC Name4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine
SMILESCc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1nc(Cl)ncc1C(F)(F)F.Nc1ncc(C(F)(F)F)c(Cl)n1
InChIInChI=1S/C22H27ClN6O.C5HCl2F3N2.2C5H3ClF3N3/c1-14-13-25-22(24)28-21(14)26-15(2)19-12-16-4-3-5-17(23)20(16)18(27-19)6-7-29-8-10-30-11-9-29;6-3-2(5(8,9)10)1-11-4(7)12-3;6-4-11-1-2(3(10)12-4)5(7,8)9;6-3-2(5(7,8)9)1-11-4(10)12-3/h3-5,12-13,15H,6-11H2,1-2H3,(H3,24,25,26,28);1H;2*1H,(H2,10,11,12)/t15-;;;/m0.../s1
InChIKeyIKCVOHBIYOTGJK-CFZZCFLMSA-N
XLogP9.88
TPSA218.57 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.02
LogP ≤ 59.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
CID 155233433
5-(2,5-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381594
5-(2,3-Dichloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381607
5-(3-Chloro-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381673
N-[6-(6-amino-4-chloro-3-pyridinyl)-2-(4-morpholinyl)-4-pyrimidinyl]-3-quinolinamine
CID 59507663
2-N-(3-chloro-4-fluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494015
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494067
5-(3-Chloro-phenyl)-6-(4-dimethylamino-phenyl)-7-(6-morpholin-4-yl-pyridin-3-yl)-pyrido[2,3-d]pyrimidin-4-ylamine
CID 11249663
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155527525
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 155527814
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155561669
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 155564072

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine (CID 158722759) is 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine is Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(CCN2CCOCC2)n1.FC(F)(F)c1cnc(Cl)nc1Cl.Nc1nc(Cl)ncc1C(F)(F)F.Nc1ncc(C(F)(F)F)c(Cl)n1.
What is the InChIKey of 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine?
The InChIKey is IKCVOHBIYOTGJK-CFZZCFLMSA-N. The full InChI is InChI=1S/C22H27ClN6O.C5HCl2F3N2.2C5H3ClF3N3/c1-14-13-25-22(24)28-21(14)26-15(2)19-12-16-4-3-5-17(23)20(16)18(27-19)6-7-29-8-10-30-11-9-29;6-3-2(5(8,9)10)1-11-4(7)12-3;6-4-11-1-2(3(10)12-4)5(7,8)9;6-3-2(5(7,8)9)1-11-4(10)12-3/h3-5,12-13,15H,6-11H2,1-2H3,(H3,24,25,26,28);1H;2*1H,(H2,10,11,12)/t15-;;;/m0.../s1.
What are the key properties of 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine?
4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine has a molecular weight of 1039.02 g/mol, XLogP of 9.88, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-[8-chloro-1-(2-morpholin-4-ylethyl)isoquinolin-3-yl]ethyl]-5-methylpyrimidine-2,4-diamine;2-chloro-5-(trifluoromethyl)pyrimidin-4-amine;4-chloro-5-(trifluoromethyl)pyrimidin-2-amine;2,4-dichloro-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158722759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).