2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

C87H110N16O4 — CID 159850837

IUPAC2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
SMILESCC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN[C@@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C30H40N4O.C29H38N4O.C28H32N8O2/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t2*21-,22-;19-,25+/m000/s1
InChIKeyNPXILPONYVMUID-FXYKBLGKSA-N
MW1443.94 g/mol
LogP15.14
Rot. Bonds25

About 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone

2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (PubChem CID 159850837) has the molecular formula C87H110N16O4 and a molecular weight of 1443.94 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
PubChem CID159850837
Molecular FormulaC87H110N16O4
Molecular Weight1443.94 g/mol
Exact Mass1442.89
IUPAC Name2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone
SMILESCC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN[C@@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C30H40N4O.C29H38N4O.C28H32N8O2/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t2*21-,22-;19-,25+/m000/s1
InChIKeyNPXILPONYVMUID-FXYKBLGKSA-N
XLogP15.14
TPSA250.35 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001443.94
LogP ≤ 515.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The IUPAC name of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone (CID 159850837) is 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone.
What is the SMILES notation for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The canonical SMILES for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is CC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN[C@@H](C(=O)CC2N=NN=N2)CN1Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
The InChIKey is NPXILPONYVMUID-FXYKBLGKSA-N. The full InChI is InChI=1S/C30H40N4O.C29H38N4O.C28H32N8O2/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-19-16-30-25(26(38)15-28-32-34-35-33-28)18-36(19)17-21-5-2-6-22(14-21)24-12-13-29-27(31-24)7-3-4-20-8-10-23(37)11-9-20/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;2,5-6,8-14,19,25,28,30,37H,3-4,7,15-18H2,1H3/t2*21-,22-;19-,25+/m000/s1.
What are the key properties of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone?
2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone has a molecular weight of 1443.94 g/mol, XLogP of 15.14, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol;1-[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazin-2-yl]-2-(5H-tetrazol-5-yl)ethanone is sourced from PubChem (CID 159850837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).