2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine

C80H96ClF4N11S — CID 161149606

IUPAC2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1
InChIInChI=1S/C28H33F3N4.C26H29ClFN3.C26H34N4S/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3/t;;22-/m..0/s1
InChIKeyUOMRKDDXXISIME-FJBVSXSXSA-N
MW1355.24 g/mol
LogP17.16
Rot. Bonds27

About 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine

2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine (PubChem CID 161149606) has the molecular formula C80H96ClF4N11S and a molecular weight of 1355.24 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
PubChem CID161149606
Molecular FormulaC80H96ClF4N11S
Molecular Weight1355.24 g/mol
Exact Mass1353.72
IUPAC Name2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1
InChIInChI=1S/C28H33F3N4.C26H29ClFN3.C26H34N4S/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3/t;;22-/m..0/s1
InChIKeyUOMRKDDXXISIME-FJBVSXSXSA-N
XLogP17.16
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.24
LogP ≤ 517.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[(Z)-2-aminoethenyl]-N'-[4-[7-[2-chloro-5-(1-piperazin-1-ylethyl)-4-pyridinyl]-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]ethane-1,2-diamine
CID 145519932
2-N-[[3-chloro-5-[[4-[2-(3-chloro-4-fluoroanilino)-4-[[(1R)-1-cyclopropylethyl]amino]quinazolin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-fluorophenyl]methyl]-8-(1,2,3,6-tetrahydropyridin-4-yl)-4-N-[(1R)-1-thiophen-2-ylethyl]quinazoline-2,4-diamine
CID 155058389
2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 157347805
CID 158493308
CID 158493308
4-[6-[4-(benzenesulfinyl)phenyl]-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;benzenethiol;4-[6-(4-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N-[(1S)-1-phenylethyl]-4-[6-(4-phenylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 158689588
4,6-bis[(3-methylphenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-3-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-pyridin-4-yl-1,3,5-triazin-2-amine;4,6-bis[(3-methylphenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine;N-(2-chlorophenyl)-4,6-bis[(3-methylphenyl)methyl]-1,3,5-triazin-2-amine
CID 160044814
N-(3-aminopropyl)-N-[[3-[2-[2-(3-chlorophenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[2-(3-fluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(2-phenylethylamino)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-[2,2-dideuterio-2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidin-2-amine;4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]-N-(2-thiophen-2-ylethyl)pyrimidin-2-amine
CID 160312949
4-N-(1-benzylpiperidin-4-yl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphorylphenyl)-4-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 160595591
CID 161737450
CID 161737450
5-Chloro-1,3-difluoro-2-methylbenzene;4-chloro-1,2-dimethylbenzene;1,5-difluoro-2,4-dimethylbenzene;1,3-difluoro-5-isocyano-2-methylbenzene;1,4-difluoro-2-methylbenzene;2,4-difluoro-1-methylbenzene;bis(2,5-dimethylpyridine);4,5-dimethylpyrimidine;4-fluoro-1,2-dimethylbenzene;5-fluoro-2,3-dimethylpyridine;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyridine;bis(5-fluoro-2-methylpyrimidine);4-isocyano-1,2-dimethylbenzene;2-methyl-4-phenylpyrimidine;2-methyl-4-(trifluoromethyl)-1,3-thiazole;bis(1,2,4-trimethylbenzene)
CID 161756656
2,5-Dimethylpyridine;4,5-dimethylpyrimidine;5-fluoro-2,3-dimethylpyridine;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyridine;2-methyl-4-phenylpyrimidine;2-methyl-4-(trifluoromethyl)thiophene;bis(1,4-xylene)
CID 162240761
2-piperidin-1-yl-N-(pyridin-3-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 160491939

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?
The IUPAC name of 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine (CID 161149606) is 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?
The canonical SMILES for 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine is CCN(Cc1cccc(-c2ccnc(CCCc3cccc(C(F)(F)F)c3)n2)c1)C1CCNCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccs3)n2)c1)C[C@H]1CCCNC1.Fc1cnc(CCCc2cccc(Cl)c2)nc1-c1cccc(CCC2CCNCC2)c1.
What is the InChIKey of 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?
The InChIKey is UOMRKDDXXISIME-FJBVSXSXSA-N. The full InChI is InChI=1S/C28H33F3N4.C26H29ClFN3.C26H34N4S/c1-2-35(25-12-15-32-16-13-25)20-22-8-3-9-23(18-22)26-14-17-33-27(34-26)11-5-7-21-6-4-10-24(19-21)28(29,30)31;27-23-8-2-5-20(17-23)6-3-9-25-30-18-24(28)26(31-25)22-7-1-4-21(16-22)11-10-19-12-14-29-15-13-19;1-2-30(20-22-8-5-14-27-18-22)19-21-7-3-9-23(17-21)25-13-15-28-26(29-25)12-4-10-24-11-6-16-31-24/h3-4,6,8-10,14,17-19,25,32H,2,5,7,11-13,15-16,20H2,1H3;1-2,4-5,7-8,16-19,29H,3,6,9-15H2;3,6-7,9,11,13,15-17,22,27H,2,4-5,8,10,12,14,18-20H2,1H3/t;;22-/m..0/s1.
What are the key properties of 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine?
2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine has a molecular weight of 1355.24 g/mol, XLogP of 17.16, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 161149606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).