N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol

C81H96F4N10O3S — CID 157241823

IUPACN-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCCC1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CC1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)CC1CCCC1
InChIInChI=1S/C28H35N3O.C27H31F2N3O2S.C26H30F2N4/c1-2-5-21-10-14-24(15-11-21)30-25-8-4-7-23(20-25)27-18-19-29-28(31-27)9-3-6-22-12-16-26(32)17-13-22;1-35(33,34)32(18-20-6-2-3-7-20)19-22-9-4-10-23(14-22)26-12-13-30-27(31-26)11-5-8-21-15-24(28)17-25(29)16-21;1-2-24-17-29-11-12-32(24)18-20-6-3-7-21(13-20)25-9-10-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19/h4,7-8,12-13,16-21,24,30,32H,2-3,5-6,9-11,14-15H2,1H3;4,9-10,12-17,20H,2-3,5-8,11,18-19H2,1H3;3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3
InChIKeyAVHNKXBWUBXHSC-UHFFFAOYSA-N
MW1365.78 g/mol
LogP17.13
Rot. Bonds27

About N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol

N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157241823) has the molecular formula C81H96F4N10O3S and a molecular weight of 1365.78 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157241823
Molecular FormulaC81H96F4N10O3S
Molecular Weight1365.78 g/mol
Exact Mass1364.73
IUPAC NameN-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCCC1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CC1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)CC1CCCC1
InChIInChI=1S/C28H35N3O.C27H31F2N3O2S.C26H30F2N4/c1-2-5-21-10-14-24(15-11-21)30-25-8-4-7-23(20-25)27-18-19-29-28(31-27)9-3-6-22-12-16-26(32)17-13-22;1-35(33,34)32(18-20-6-2-3-7-20)19-22-9-4-10-23(14-22)26-12-13-30-27(31-26)11-5-8-21-15-24(28)17-25(29)16-21;1-2-24-17-29-11-12-32(24)18-20-6-3-7-21(13-20)25-9-10-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19/h4,7-8,12-13,16-21,24,30,32H,2-3,5-6,9-11,14-15H2,1H3;4,9-10,12-17,20H,2-3,5-8,11,18-19H2,1H3;3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3
InChIKeyAVHNKXBWUBXHSC-UHFFFAOYSA-N
XLogP17.13
TPSA162.25 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.78
LogP ≤ 517.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

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
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide
CID 58199640
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199650
4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199733
N-[[3-[5-fluoro-2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199825
4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199840
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

Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157241823) is N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol is CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCCC1CCC(Nc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)CC1.CS(=O)(=O)N(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)CC1CCCC1.
What is the InChIKey of N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is AVHNKXBWUBXHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O.C27H31F2N3O2S.C26H30F2N4/c1-2-5-21-10-14-24(15-11-21)30-25-8-4-7-23(20-25)27-18-19-29-28(31-27)9-3-6-22-12-16-26(32)17-13-22;1-35(33,34)32(18-20-6-2-3-7-20)19-22-9-4-10-23(14-22)26-12-13-30-27(31-26)11-5-8-21-15-24(28)17-25(29)16-21;1-2-24-17-29-11-12-32(24)18-20-6-3-7-21(13-20)25-9-10-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19/h4,7-8,12-13,16-21,24,30,32H,2-3,5-6,9-11,14-15H2,1H3;4,9-10,12-17,20H,2-3,5-8,11,18-19H2,1H3;3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3.
What are the key properties of N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol?
N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1365.78 g/mol, XLogP of 17.13, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-ethylpiperazin-1-yl)methyl]phenyl]pyrimidine;4-[3-[4-[3-[(4-propylcyclohexyl)amino]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).