2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine

C74H87F2N11S — CID 158073210

IUPAC2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine
SMILESC[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.Fc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1.c1cc(CN2CCNCC2)cc(-c2ccnc(CCCc3cccs3)n2)c1
InChIInChI=1S/C27H32FN3.C25H29FN4.C22H26N4S/c1-20-19-29-15-13-23(20)12-11-22-5-2-8-24(17-22)26-14-16-30-27(31-26)10-4-7-21-6-3-9-25(28)18-21;26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30;1-4-18(17-26-13-11-23-12-14-26)16-19(5-1)21-9-10-24-22(25-21)8-2-6-20-7-3-15-27-20/h2-3,5-6,8-9,14,16-18,20,23,29H,4,7,10-13,15,19H2,1H3;1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2;1,3-5,7,9-10,15-16,23H,2,6,8,11-14,17H2/t20-,23-;;/m1../s1
InChIKeyFMBDOXJOJIDHHD-LRHYEEQISA-N
MW1200.65 g/mol
LogP13.68
Rot. Bonds22

About 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine

2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine (PubChem CID 158073210) has the molecular formula C74H87F2N11S and a molecular weight of 1200.65 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine
PubChem CID158073210
Molecular FormulaC74H87F2N11S
Molecular Weight1200.65 g/mol
Exact Mass1199.68
IUPAC Name2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine
SMILESC[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.Fc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1.c1cc(CN2CCNCC2)cc(-c2ccnc(CCCc3cccs3)n2)c1
InChIInChI=1S/C27H32FN3.C25H29FN4.C22H26N4S/c1-20-19-29-15-13-23(20)12-11-22-5-2-8-24(17-22)26-14-16-30-27(31-26)10-4-7-21-6-3-9-25(28)18-21;26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30;1-4-18(17-26-13-11-23-12-14-26)16-19(5-1)21-9-10-24-22(25-21)8-2-6-20-7-3-15-27-20/h2-3,5-6,8-9,14,16-18,20,23,29H,4,7,10-13,15,19H2,1H3;1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2;1,3-5,7,9-10,15-16,23H,2,6,8,11-14,17H2/t20-,23-;;/m1../s1
InChIKeyFMBDOXJOJIDHHD-LRHYEEQISA-N
XLogP13.68
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001200.65
LogP ≤ 513.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine?
The IUPAC name of 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine (CID 158073210) is 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine.
What is the SMILES notation for 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine?
The canonical SMILES for 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine is C[C@@H]1CNCC[C@H]1CCc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1.Fc1cccc(CCCc2nccc(-c3cccc(CN4CCCNCC4)c3)n2)c1.c1cc(CN2CCNCC2)cc(-c2ccnc(CCCc3cccs3)n2)c1.
What is the InChIKey of 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine?
The InChIKey is FMBDOXJOJIDHHD-LRHYEEQISA-N. The full InChI is InChI=1S/C27H32FN3.C25H29FN4.C22H26N4S/c1-20-19-29-15-13-23(20)12-11-22-5-2-8-24(17-22)26-14-16-30-27(31-26)10-4-7-21-6-3-9-25(28)18-21;26-23-9-2-5-20(18-23)6-3-10-25-28-13-11-24(29-25)22-8-1-7-21(17-22)19-30-15-4-12-27-14-16-30;1-4-18(17-26-13-11-23-12-14-26)16-19(5-1)21-9-10-24-22(25-21)8-2-6-20-7-3-15-27-20/h2-3,5-6,8-9,14,16-18,20,23,29H,4,7,10-13,15,19H2,1H3;1-2,5,7-9,11,13,17-18,27H,3-4,6,10,12,14-16,19H2;1,3-5,7,9-10,15-16,23H,2,6,8,11-14,17H2/t20-,23-;;/m1../s1.
What are the key properties of 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine?
2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine has a molecular weight of 1200.65 g/mol, XLogP of 13.68, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)propyl]-4-[3-[2-[(3S,4R)-3-methylpiperidin-4-yl]ethyl]phenyl]pyrimidine;1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane;4-[3-(piperazin-1-ylmethyl)phenyl]-2-(3-thiophen-2-ylpropyl)pyrimidine is sourced from PubChem (CID 158073210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).