N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol

C81H100N10O5S — CID 157338973

IUPACN-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.C[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H34N4O.C27H33N3O3S.C27H33N3O/c1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-34(32,33)30(19-22-6-2-3-7-22)20-23-9-4-10-24(18-23)26-16-17-28-27(29-26)11-5-8-21-12-14-25(31)15-13-21;1-20-19-28-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-29-27(30-26)7-3-4-21-9-12-25(31)13-10-21/h3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;4,9-10,12-18,22,31H,2-3,5-8,11,19-20H2,1H3;2,5-6,9-10,12-13,15,17-18,20,23,28,31H,3-4,7-8,11,14,16,19H2,1H3/t24-;;20-,23-/m1.1/s1
InChIKeyBGECWNYFAFEHCK-BGPGPRCLSA-N
MW1325.82 g/mol
LogP14.78
Rot. Bonds28

About N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol

N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157338973) has the molecular formula C81H100N10O5S and a molecular weight of 1325.82 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157338973
Molecular FormulaC81H100N10O5S
Molecular Weight1325.82 g/mol
Exact Mass1324.76
IUPAC NameN-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.C[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H34N4O.C27H33N3O3S.C27H33N3O/c1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-34(32,33)30(19-22-6-2-3-7-22)20-23-9-4-10-24(18-23)26-16-17-28-27(29-26)11-5-8-21-12-14-25(31)15-13-21;1-20-19-28-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-29-27(30-26)7-3-4-21-9-12-25(31)13-10-21/h3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;4,9-10,12-18,22,31H,2-3,5-8,11,19-20H2,1H3;2,5-6,9-10,12-13,15,17-18,20,23,28,31H,3-4,7-8,11,14,16,19H2,1H3/t24-;;20-,23-/m1.1/s1
InChIKeyBGECWNYFAFEHCK-BGPGPRCLSA-N
XLogP14.78
TPSA202.71 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.82
LogP ≤ 514.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199825
N-[[3-[5-fluoro-2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199866
N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199906
N-[[3-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199942
N-[[3-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603378
N-[[2-fluoro-5-[2-[2-(3-fluoro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603534
3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292577
4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
CID 139292626
4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292662
4-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-(2-ethyl-4-methylpiperazin-1-yl)methyl]-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292877
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292878
[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
CID 155117224

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157338973) is N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)CC1CCCC1.C[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is BGECWNYFAFEHCK-BGPGPRCLSA-N. The full InChI is InChI=1S/C27H34N4O.C27H33N3O3S.C27H33N3O/c1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-34(32,33)30(19-22-6-2-3-7-22)20-23-9-4-10-24(18-23)26-16-17-28-27(29-26)11-5-8-21-12-14-25(31)15-13-21;1-20-19-28-16-14-23(20)11-8-22-5-2-6-24(18-22)26-15-17-29-27(30-26)7-3-4-21-9-12-25(31)13-10-21/h3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;4,9-10,12-18,22,31H,2-3,5-8,11,19-20H2,1H3;2,5-6,9-10,12-13,15,17-18,20,23,28,31H,3-4,7-8,11,14,16,19H2,1H3/t24-;;20-,23-/m1.1/s1.
What are the key properties of N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol?
N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1325.82 g/mol, XLogP of 14.78, 28 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157338973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).