N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C102H123Cl2FN16O6S — CID 158452029

IUPACN-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CNC1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1.Cc1cc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)ccc1O
InChIInChI=1S/C27H33ClN4O.C26H32N4O.C25H30N4O.C24H28ClFN4O3S/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20;1-19-15-21(9-10-25(19)31)5-4-8-26-28-12-11-24(29-26)23-7-3-6-22(16-23)18-30-14-13-27-17-20(30)2;1-2-29(22-16-26-17-22)18-20-6-3-7-21(15-20)24-13-14-27-25(28-24)8-4-5-19-9-11-23(30)12-10-19;1-34(32,33)30(12-4-11-27)16-18-6-2-7-19(13-18)24-21(26)15-28-23(29-24)8-3-5-17-9-10-22(31)20(25)14-17/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-12,15-16,20,27,31H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-15,22,26,30H,2,4-5,8,16-18H2,1H3;2,6-7,9-10,13-15,31H,3-5,8,11-12,16,27H2,1H3/t;20-;;/m.0../s1
InChIKeyHECPOCULQYZQRN-AGIXTPCCSA-N
MW1791.18 g/mol
LogP16.98
Rot. Bonds35

About N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 158452029) has the molecular formula C102H123Cl2FN16O6S and a molecular weight of 1791.18 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID158452029
Molecular FormulaC102H123Cl2FN16O6S
Molecular Weight1791.18 g/mol
Exact Mass1788.89
IUPAC NameN-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CNC1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1.Cc1cc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)ccc1O
InChIInChI=1S/C27H33ClN4O.C26H32N4O.C25H30N4O.C24H28ClFN4O3S/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20;1-19-15-21(9-10-25(19)31)5-4-8-26-28-12-11-24(29-26)23-7-3-6-22(16-23)18-30-14-13-27-17-20(30)2;1-2-29(22-16-26-17-22)18-20-6-3-7-21(15-20)24-13-14-27-25(28-24)8-4-5-19-9-11-23(30)12-10-19;1-34(32,33)30(12-4-11-27)16-18-6-2-7-19(13-18)24-21(26)15-28-23(29-24)8-3-5-17-9-10-22(31)20(25)14-17/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-12,15-16,20,27,31H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-15,22,26,30H,2,4-5,8,16-18H2,1H3;2,6-7,9-10,13-15,31H,3-5,8,11-12,16,27H2,1H3/t;20-;;/m.0../s1
InChIKeyHECPOCULQYZQRN-AGIXTPCCSA-N
XLogP16.98
TPSA293.25 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.18
LogP ≤ 516.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199816
2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199950
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603415
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292563
2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
CID 139292879
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-pyrrolidin-3-ylmethanesulfonamide
CID 58199716
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
CID 58199826
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199852
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(1-ethylpiperidin-4-yl)methanesulfonamide
CID 58199920
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-(piperidin-4-ylmethyl)methanesulfonamide
CID 58199954
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-N-(1-propylpiperidin-4-yl)methanesulfonamide
CID 58603388

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 158452029) is N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CNC1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(Cl)c3)ncc2F)c1.Cc1cc(CCCc2nccc(-c3cccc(CN4CCNC[C@@H]4C)c3)n2)ccc1O.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is HECPOCULQYZQRN-AGIXTPCCSA-N. The full InChI is InChI=1S/C27H33ClN4O.C26H32N4O.C25H30N4O.C24H28ClFN4O3S/c1-19(2)25-17-29-13-14-32(25)18-21-6-3-7-22(15-21)24-11-12-30-27(31-24)8-4-5-20-9-10-26(33)23(28)16-20;1-19-15-21(9-10-25(19)31)5-4-8-26-28-12-11-24(29-26)23-7-3-6-22(16-23)18-30-14-13-27-17-20(30)2;1-2-29(22-16-26-17-22)18-20-6-3-7-21(15-20)24-13-14-27-25(28-24)8-4-5-19-9-11-23(30)12-10-19;1-34(32,33)30(12-4-11-27)16-18-6-2-7-19(13-18)24-21(26)15-28-23(29-24)8-3-5-17-9-10-22(31)20(25)14-17/h3,6-7,9-12,15-16,19,25,29,33H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-12,15-16,20,27,31H,4-5,8,13-14,17-18H2,1-2H3;3,6-7,9-15,22,26,30H,2,4-5,8,16-18H2,1H3;2,6-7,9-10,13-15,31H,3-5,8,11-12,16,27H2,1H3/t;20-;;/m.0../s1.
What are the key properties of N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1791.18 g/mol, XLogP of 16.98, 35 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]methanesulfonamide;4-[3-[4-[3-[[azetidin-3-yl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]propyl]phenol;2-methyl-4-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 158452029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).