2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C76H88F4N12O2 — CID 157085053

IUPAC2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)ccc1F.C[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2ccc(O)cc2)n1
InChIInChI=1S/C26H32N4O.C25H27F3N4.C25H29FN4O/c1-19-17-27-15-16-30(19)18-22-6-4-7-24(20(22)2)25-13-14-28-26(29-25)8-3-5-21-9-11-23(31)12-10-21;1-17-15-29-9-10-32(17)16-20-13-19(5-6-23(20)28)24-7-8-30-25(31-24)4-2-3-18-11-21(26)14-22(27)12-18;1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h4,6-7,9-14,19,27,31H,3,5,8,15-18H2,1-2H3;5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3;5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t19-;17-;18-/m000/s1
InChIKeyADZMEPYFUBVZHA-GMNDQONDSA-N
MW1277.61 g/mol
LogP12.61
Rot. Bonds21

About 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157085053) has the molecular formula C76H88F4N12O2 and a molecular weight of 1277.61 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157085053
Molecular FormulaC76H88F4N12O2
Molecular Weight1277.61 g/mol
Exact Mass1276.71
IUPAC Name2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)ccc1F.C[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2ccc(O)cc2)n1
InChIInChI=1S/C26H32N4O.C25H27F3N4.C25H29FN4O/c1-19-17-27-15-16-30(19)18-22-6-4-7-24(20(22)2)25-13-14-28-26(29-25)8-3-5-21-9-11-23(31)12-10-21;1-17-15-29-9-10-32(17)16-20-13-19(5-6-23(20)28)24-7-8-30-25(31-24)4-2-3-18-11-21(26)14-22(27)12-18;1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h4,6-7,9-14,19,27,31H,3,5,8,15-18H2,1-2H3;5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3;5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t19-;17-;18-/m000/s1
InChIKeyADZMEPYFUBVZHA-GMNDQONDSA-N
XLogP12.61
TPSA163.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.61
LogP ≤ 512.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
3-[[[6-[5-(4-Fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
CID 24863799
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
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
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[3-[[Ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199630
4-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199650
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-(trifluoromethyl)phenol
CID 58199677
4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157085053) is 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)ccc1F.C[C@H]1CNCCN1Cc1cc(-c2ccnc(CCCc3ccc(O)cc3)n2)ccc1F.Cc1c(CN2CCNC[C@@H]2C)cccc1-c1ccnc(CCCc2ccc(O)cc2)n1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is ADZMEPYFUBVZHA-GMNDQONDSA-N. The full InChI is InChI=1S/C26H32N4O.C25H27F3N4.C25H29FN4O/c1-19-17-27-15-16-30(19)18-22-6-4-7-24(20(22)2)25-13-14-28-26(29-25)8-3-5-21-9-11-23(31)12-10-21;1-17-15-29-9-10-32(17)16-20-13-19(5-6-23(20)28)24-7-8-30-25(31-24)4-2-3-18-11-21(26)14-22(27)12-18;1-18-16-27-13-14-30(18)17-21-15-20(7-10-23(21)26)24-11-12-28-25(29-24)4-2-3-19-5-8-22(31)9-6-19/h4,6-7,9-14,19,27,31H,3,5,8,15-18H2,1-2H3;5-8,11-14,17,29H,2-4,9-10,15-16H2,1H3;5-12,15,18,27,31H,2-4,13-14,16-17H2,1H3/t19-;17-;18-/m000/s1.
What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1277.61 g/mol, XLogP of 12.61, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidine;4-[3-[4-[4-fluoro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-methyl-3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).