N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine

C100H117F7N16O4S2 — CID 158246473

IUPACN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESCC[C@@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccccc3)ncc2F)c1
InChIInChI=1S/2C26H30F2N4.C24H28F2N4O2S.C24H29FN4O2S/c2*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;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18;1-32(30,31)29(15-7-14-26)18-20-11-5-12-21(16-20)24-22(25)17-27-23(28-24)13-6-10-19-8-3-2-4-9-19/h2*3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3;2-5,8-9,11-12,16-17H,6-7,10,13-15,18,26H2,1H3/t2*24-;;/m10../s1
InChIKeyGGEFKTZZSXYMNR-YYISUBIMSA-N
MW1804.26 g/mol
LogP16.84
Rot. Bonds38

About N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine

N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine (PubChem CID 158246473) has the molecular formula C100H117F7N16O4S2 and a molecular weight of 1804.26 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine
PubChem CID158246473
Molecular FormulaC100H117F7N16O4S2
Molecular Weight1804.26 g/mol
Exact Mass1802.88
IUPAC NameN-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine
SMILESCC[C@@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccccc3)ncc2F)c1
InChIInChI=1S/2C26H30F2N4.C24H28F2N4O2S.C24H29FN4O2S/c2*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;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18;1-32(30,31)29(15-7-14-26)18-20-11-5-12-21(16-20)24-22(25)17-27-23(28-24)13-6-10-19-8-3-2-4-9-19/h2*3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3;2-5,8-9,11-12,16-17H,6-7,10,13-15,18,26H2,1H3/t2*24-;;/m10../s1
InChIKeyGGEFKTZZSXYMNR-YYISUBIMSA-N
XLogP16.84
TPSA260.46 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.26
LogP ≤ 516.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The IUPAC name of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine (CID 158246473) is N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine.
What is the SMILES notation for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The canonical SMILES for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine is CC[C@@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CC[C@H]1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3cccc(F)c3)ncc2F)c1.CS(=O)(=O)N(CCCN)Cc1cccc(-c2nc(CCCc3ccccc3)ncc2F)c1.
What is the InChIKey of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine?
The InChIKey is GGEFKTZZSXYMNR-YYISUBIMSA-N. The full InChI is InChI=1S/2C26H30F2N4.C24H28F2N4O2S.C24H29FN4O2S/c2*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;1-33(31,32)30(13-5-12-27)17-19-8-2-9-20(14-19)24-22(26)16-28-23(29-24)11-4-7-18-6-3-10-21(25)15-18;1-32(30,31)29(15-7-14-26)18-20-11-5-12-21(16-20)24-22(25)17-27-23(28-24)13-6-10-19-8-3-2-4-9-19/h2*3,6-7,9-10,13-16,24,29H,2,4-5,8,11-12,17-18H2,1H3;2-3,6,8-10,14-16H,4-5,7,11-13,17,27H2,1H3;2-5,8-9,11-12,16-17H,6-7,10,13-15,18,26H2,1H3/t2*24-;;/m10../s1.
What are the key properties of N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine?
N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine has a molecular weight of 1804.26 g/mol, XLogP of 16.84, 38 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[[3-[5-fluoro-2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;N-(3-aminopropyl)-N-[[3-[5-fluoro-2-(3-phenylpropyl)pyrimidin-4-yl]phenyl]methyl]methanesulfonamide;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2S)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine;2-[3-(3,5-difluorophenyl)propyl]-4-[3-[[(2R)-2-ethylpiperazin-1-yl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 158246473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).