2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C78H91F4N11O — CID 157355106

IUPAC2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H32F2N4.C26H31N3O.C25H28F2N4/c1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3/t;20-;/m.0./s1
InChIKeyBHZJKWSCOPRQRC-FHIAPGCQSA-N
MW1274.65 g/mol
LogP14.82
Rot. Bonds24

About 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157355106) has the molecular formula C78H91F4N11O and a molecular weight of 1274.65 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157355106
Molecular FormulaC78H91F4N11O
Molecular Weight1274.65 g/mol
Exact Mass1273.73
IUPAC Name2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H32F2N4.C26H31N3O.C25H28F2N4/c1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3/t;20-;/m.0./s1
InChIKeyBHZJKWSCOPRQRC-FHIAPGCQSA-N
XLogP14.82
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.65
LogP ≤ 514.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Related Compounds

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
4-[3-[4-[3-[[(2S,5R)-2-methyl-5-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199743
4-[3-[5-Fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199756

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157355106) is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CC(C)C1CNCCN1Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.C[C@H]1CCCCN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is BHZJKWSCOPRQRC-FHIAPGCQSA-N. The full InChI is InChI=1S/C27H32F2N4.C26H31N3O.C25H28F2N4/c1-19(2)26-17-30-11-12-33(26)18-21-6-3-7-22(13-21)25-9-10-31-27(32-25)8-4-5-20-14-23(28)16-24(29)15-20;1-20-6-2-3-17-29(20)19-22-8-4-9-23(18-22)25-15-16-27-26(28-25)10-5-7-21-11-13-24(30)14-12-21;1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-10,13-16,19,26,30H,4-5,8,11-12,17-18H2,1-2H3;4,8-9,11-16,18,20,30H,2-3,5-7,10,17,19H2,1H3;3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3/t;20-;/m.0./s1.
What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1274.65 g/mol, XLogP of 14.82, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[(2-propan-2-ylpiperazin-1-yl)methyl]phenyl]pyrimidine;N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine;4-[3-[4-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157355106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).