5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol

C81H102FN11O5 — CID 161019602

IUPAC5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCCCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C28H37N5O.C27H33FN4O2.C26H32N2O2/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(19-29)6-2-3-7-22-9-4-10-23(18-22)25-16-17-27-26(28-25)11-5-8-21-12-14-24(30)15-13-21/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;4,9-10,12-18,20,29-30H,2-3,5-8,11,19H2,1H3/t;18-,19-;20-/m.01/s1
InChIKeyTYEOVUKOMKJDSB-XWDLWXLBSA-N
MW1328.78 g/mol
LogP13.47
Rot. Bonds30

About 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol

5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 161019602) has the molecular formula C81H102FN11O5 and a molecular weight of 1328.78 g/mol. Its IUPAC name is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID161019602
Molecular FormulaC81H102FN11O5
Molecular Weight1328.78 g/mol
Exact Mass1327.80
IUPAC Name5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCCCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C28H37N5O.C27H33FN4O2.C26H32N2O2/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(19-29)6-2-3-7-22-9-4-10-23(18-22)25-16-17-27-26(28-25)11-5-8-21-12-14-24(30)15-13-21/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;4,9-10,12-18,20,29-30H,2-3,5-8,11,19H2,1H3/t;18-,19-;20-/m.01/s1
InChIKeyTYEOVUKOMKJDSB-XWDLWXLBSA-N
XLogP13.47
TPSA201.27 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001328.78
LogP ≤ 513.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Launch Full Analysis

Related Compounds

2-Methoxy-4-({3-[5-phenyl-2-(4-pyridinyl)-4-pyrimidinyl]-1-piperidinyl}methyl)phenol
CID 45166089
N-[[3-[5-fluoro-2-[3-(4-hydroxy-3-methoxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199748
5-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
CID 58199806
5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
CID 58199834
[5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate
CID 58199844
[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate
CID 58199879
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
CID 58199932
5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
CID 58603609
5-[2-[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
CID 58603659
5-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
CID 58603681
2-[[6-(4-Methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
CID 89387917
6-(3,4-dimethoxyphenyl)-N-[6-(trifluoromethyl)pyridin-3-yl]pyrimidin-4-amine;4-[6-[[6-(trifluoromethyl)pyridin-3-yl]amino]pyrimidin-4-yl]benzene-1,2-diol
CID 136623266

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 161019602) is 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.COc1ccc(CCCc2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.C[C@@H](CO)CCCCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is TYEOVUKOMKJDSB-XWDLWXLBSA-N. The full InChI is InChI=1S/C28H37N5O.C27H33FN4O2.C26H32N2O2/c1-2-32(18-19-33-16-14-29-15-17-33)22-24-8-3-9-25(20-24)27-12-13-30-28(31-27)11-5-7-23-6-4-10-26(34)21-23;1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20;1-20(19-29)6-2-3-7-22-9-4-10-23(18-22)25-16-17-27-26(28-25)11-5-8-21-12-14-24(30)15-13-21/h3-4,6,8-10,12-13,20-21,29,34H,2,5,7,11,14-19,22H2,1H3;7-14,18-19,30,33H,4-6,15-17H2,1-3H3;4,9-10,12-18,20,29-30H,2-3,5-8,11,19H2,1H3/t;18-,19-;20-/m.01/s1.
What are the key properties of 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol?
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1328.78 g/mol, XLogP of 13.47, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol;3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[(5R)-6-hydroxy-5-methylhexyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 161019602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).