4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C82H103N11O3 — CID 160902421

IUPAC4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H36N4O.C28H35N3O.C26H32N4O/c1-2-32(21-24-10-6-15-29-19-24)20-23-9-3-11-25(17-23)27-14-16-30-28(31-27)13-5-8-22-7-4-12-26(33)18-22;1-2-31(20-23-7-3-4-8-23)21-24-10-5-11-25(19-24)27-17-18-29-28(30-27)12-6-9-22-13-15-26(32)16-14-22;1-2-30(23-13-15-27-18-23)19-21-6-3-7-22(17-21)25-14-16-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20/h3-4,7,9,11-12,14,16-18,24,29,33H,2,5-6,8,10,13,15,19-21H2,1H3;5,10-11,13-19,23,32H,2-4,6-9,12,20-21H2,1H3;3,6-7,9-12,14,16-17,23,27,31H,2,4-5,8,13,15,18-19H2,1H3/t24-;;/m0../s1
InChIKeySPRLRWBWUPVTHA-ASMAMLKCSA-N
MW1290.80 g/mol
LogP15.09
Rot. Bonds29

About 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 160902421) has the molecular formula C82H103N11O3 and a molecular weight of 1290.80 g/mol. Its IUPAC name is 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID160902421
Molecular FormulaC82H103N11O3
Molecular Weight1290.80 g/mol
Exact Mass1289.82
IUPAC Name4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C28H36N4O.C28H35N3O.C26H32N4O/c1-2-32(21-24-10-6-15-29-19-24)20-23-9-3-11-25(17-23)27-14-16-30-28(31-27)13-5-8-22-7-4-12-26(33)18-22;1-2-31(20-23-7-3-4-8-23)21-24-10-5-11-25(19-24)27-17-18-29-28(30-27)12-6-9-22-13-15-26(32)16-14-22;1-2-30(23-13-15-27-18-23)19-21-6-3-7-22(17-21)25-14-16-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20/h3-4,7,9,11-12,14,16-18,24,29,33H,2,5-6,8,10,13,15,19-21H2,1H3;5,10-11,13-19,23,32H,2-4,6-9,12,20-21H2,1H3;3,6-7,9-12,14,16-17,23,27,31H,2,4-5,8,13,15,18-19H2,1H3/t24-;;/m0../s1
InChIKeySPRLRWBWUPVTHA-ASMAMLKCSA-N
XLogP15.09
TPSA171.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001290.80
LogP ≤ 515.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
3-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 159532037
4-[3-[4-[3-(4-cyclopentylbutyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199964
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226
N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199931
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603371
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
CID 58199804
4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160592225
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 160902421) is 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is SPRLRWBWUPVTHA-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H36N4O.C28H35N3O.C26H32N4O/c1-2-32(21-24-10-6-15-29-19-24)20-23-9-3-11-25(17-23)27-14-16-30-28(31-27)13-5-8-22-7-4-12-26(33)18-22;1-2-31(20-23-7-3-4-8-23)21-24-10-5-11-25(19-24)27-17-18-29-28(30-27)12-6-9-22-13-15-26(32)16-14-22;1-2-30(23-13-15-27-18-23)19-21-6-3-7-22(17-21)25-14-16-28-26(29-25)8-4-5-20-9-11-24(31)12-10-20/h3-4,7,9,11-12,14,16-18,24,29,33H,2,5-6,8,10,13,15,19-21H2,1H3;5,10-11,13-19,23,32H,2-4,6-9,12,20-21H2,1H3;3,6-7,9-12,14,16-17,23,27,31H,2,4-5,8,13,15,18-19H2,1H3/t24-;;/m0../s1.
What are the key properties of 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1290.80 g/mol, XLogP of 15.09, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 160902421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).