2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine

C111H132F3N17O — CID 157099338

IUPAC2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C30H32N4O.C28H35FN4.C27H32F2N4.C26H33N5/c35-27-14-12-23(13-15-27)6-5-11-30-32-17-16-28(33-30)26-10-4-7-24(20-26)21-34-19-18-31-29(22-34)25-8-2-1-3-9-25;1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22;1-3-25-19-32(2)12-13-33(25)18-21-7-4-8-22(14-21)26-10-11-30-27(31-26)9-5-6-20-15-23(28)17-24(29)16-20;1-20(2)25-18-28-15-16-31(25)19-22-6-3-7-23(17-22)24-11-14-29-26(30-24)8-4-5-21-9-12-27-13-10-21/h1-4,7-10,12-17,20,29,31,35H,5-6,11,18-19,21-22H2;3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3;4,7-8,10-11,14-17,25H,3,5-6,9,12-13,18-19H2,1-2H3;3,6-7,9-14,17,20,25,28H,4-5,8,15-16,18-19H2,1-2H3/t29-;24-;;/m00../s1
InChIKeyAFOVYJPZSZJVHM-LRASHCJTSA-N
MW1777.39 g/mol
LogP19.72
Rot. Bonds34

About 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine (PubChem CID 157099338) has the molecular formula C111H132F3N17O and a molecular weight of 1777.39 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine
PubChem CID157099338
Molecular FormulaC111H132F3N17O
Molecular Weight1777.39 g/mol
Exact Mass1776.08
IUPAC Name2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1
InChIInChI=1S/C30H32N4O.C28H35FN4.C27H32F2N4.C26H33N5/c35-27-14-12-23(13-15-27)6-5-11-30-32-17-16-28(33-30)26-10-4-7-24(20-26)21-34-19-18-31-29(22-34)25-8-2-1-3-9-25;1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22;1-3-25-19-32(2)12-13-33(25)18-21-7-4-8-22(14-21)26-10-11-30-27(31-26)9-5-6-20-15-23(28)17-24(29)16-20;1-20(2)25-18-28-15-16-31(25)19-22-6-3-7-23(17-22)24-11-14-29-26(30-24)8-4-5-21-9-12-27-13-10-21/h1-4,7-10,12-17,20,29,31,35H,5-6,11,18-19,21-22H2;3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3;4,7-8,10-11,14-17,25H,3,5-6,9,12-13,18-19H2,1-2H3;3,6-7,9-14,17,20,25,28H,4-5,8,15-16,18-19H2,1-2H3/t29-;24-;;/m00../s1
InChIKeyAFOVYJPZSZJVHM-LRASHCJTSA-N
XLogP19.72
TPSA188.53 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001777.39
LogP ≤ 519.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine with MolForge

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Related Compounds

4-[[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]methyl]phenol
CID 66836509
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
4-(2-Amino-6-{bis[(Pyridin-2-Yl)methyl]amino}pyrimidin-4-Yl)phenol
CID 135567168
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
3-[[[6-[5-(4-Fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
CID 24863799
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[3-[[Ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199630
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199650

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine?
The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine (CID 157099338) is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccncc3)n2)c1.CCC1CN(C)CCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)C[C@H]1CCCNC1.Oc1ccc(CCCc2nccc(-c3cccc(CN4CCN[C@H](c5ccccc5)C4)c3)n2)cc1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine?
The InChIKey is AFOVYJPZSZJVHM-LRASHCJTSA-N. The full InChI is InChI=1S/C30H32N4O.C28H35FN4.C27H32F2N4.C26H33N5/c35-27-14-12-23(13-15-27)6-5-11-30-32-17-16-28(33-30)26-10-4-7-24(20-26)21-34-19-18-31-29(22-34)25-8-2-1-3-9-25;1-2-33(21-24-10-6-15-30-19-24)20-23-9-3-11-25(17-23)27-14-16-31-28(32-27)13-5-8-22-7-4-12-26(29)18-22;1-3-25-19-32(2)12-13-33(25)18-21-7-4-8-22(14-21)26-10-11-30-27(31-26)9-5-6-20-15-23(28)17-24(29)16-20;1-20(2)25-18-28-15-16-31(25)19-22-6-3-7-23(17-22)24-11-14-29-26(30-24)8-4-5-21-9-12-27-13-10-21/h1-4,7-10,12-17,20,29,31,35H,5-6,11,18-19,21-22H2;3-4,7,9,11-12,14,16-18,24,30H,2,5-6,8,10,13,15,19-21H2,1H3;4,7-8,10-11,14-17,25H,3,5-6,9,12-13,18-19H2,1-2H3;3,6-7,9-14,17,20,25,28H,4-5,8,15-16,18-19H2,1-2H3/t29-;24-;;/m00../s1.
What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine?
2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine has a molecular weight of 1777.39 g/mol, XLogP of 19.72, 34 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethyl-4-methylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]-2-(3-pyridin-4-ylpropyl)pyrimidine is sourced from PubChem (CID 157099338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).