2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine

C36H67N7O — CID 134582989

IUPAC2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine
SMILESC[C@@H]1CC(N2CCN(C(C)(C)C)CC2)[C@@H](C)CN1CC(C)(C)CC(C)(C)N1CCN(c2nccc(OCC(C)(C)C)n2)CC1
InChIInChI=1S/C36H67N7O/c1-28-24-41(29(2)23-30(28)39-15-19-42(20-16-39)34(6,7)8)26-35(9,10)25-36(11,12)43-21-17-40(18-22-43)32-37-14-13-31(38-32)44-27-33(3,4)5/h13-14,28-30H,15-27H2,1-12H3/t28-,29+,30?/m0/s1
InChIKeyHXOHAOIOSSJATH-UOCPRXARSA-N
MW613.98 g/mol
LogP5.73
Rot. Bonds9

About 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine

2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine (PubChem CID 134582989) has the molecular formula C36H67N7O and a molecular weight of 613.98 g/mol. Its IUPAC name is 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine.

Molecular Properties

Compound Name2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine
PubChem CID134582989
Molecular FormulaC36H67N7O
Molecular Weight613.98 g/mol
Exact Mass613.54
IUPAC Name2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine
SMILESC[C@@H]1CC(N2CCN(C(C)(C)C)CC2)[C@@H](C)CN1CC(C)(C)CC(C)(C)N1CCN(c2nccc(OCC(C)(C)C)n2)CC1
InChIInChI=1S/C36H67N7O/c1-28-24-41(29(2)23-30(28)39-15-19-42(20-16-39)34(6,7)8)26-35(9,10)25-36(11,12)43-21-17-40(18-22-43)32-37-14-13-31(38-32)44-27-33(3,4)5/h13-14,28-30H,15-27H2,1-12H3/t28-,29+,30?/m0/s1
InChIKeyHXOHAOIOSSJATH-UOCPRXARSA-N
XLogP5.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.98
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine with MolForge

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Related Compounds

4-(2,2-dimethylpropoxy)-2-piperazin-1-ylpyrimidine
CID 135278992
(2R)-1-(2,2-dimethylpropoxy)-3-[4-[5-[4-[4-(2,2-dimethylpropoxy)pyrimidin-2-yl]piperazin-1-yl]-2,5-dimethylhexan-2-yl]piperazin-1-yl]propan-2-ol
CID 138657280
trans-(1R,2R)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]cyclobutan-1-ol
CID 167811246
2-[4-(2,4,4-trimethylhexan-2-yl)piperazin-1-yl]pyrimidine
CID 123876460
2-[1-(4-ethoxypyrimidin-2-yl)pyrrolidin-3-yl]propan-2-ol
CID 131916729
[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 47340436
4-ethoxy-2-pyrrolidin-1-ylpyrimidine
CID 59525896
7-[2-(4-tert-butylpiperazin-1-yl)pyrimidin-4-yl]oxy-1-methylindole-2-carboxylic acid
CID 22025243
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
CID 94447840
N-ethyl-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyrimidin-4-amine
CID 154575618
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]-5-methyl-1,3,4-thiadiazole
CID 146078262
1-(4-ethoxypyrimidin-2-yl)-4-methylpyrrolidin-3-amine
CID 103577741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine?
The IUPAC name of 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine (CID 134582989) is 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine.
What is the SMILES notation for 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine?
The canonical SMILES for 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine is C[C@@H]1CC(N2CCN(C(C)(C)C)CC2)[C@@H](C)CN1CC(C)(C)CC(C)(C)N1CCN(c2nccc(OCC(C)(C)C)n2)CC1.
What is the InChIKey of 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine?
The InChIKey is HXOHAOIOSSJATH-UOCPRXARSA-N. The full InChI is InChI=1S/C36H67N7O/c1-28-24-41(29(2)23-30(28)39-15-19-42(20-16-39)34(6,7)8)26-35(9,10)25-36(11,12)43-21-17-40(18-22-43)32-37-14-13-31(38-32)44-27-33(3,4)5/h13-14,28-30H,15-27H2,1-12H3/t28-,29+,30?/m0/s1.
What are the key properties of 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine?
2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine has a molecular weight of 613.98 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(2R,5S)-4-(4-tert-butylpiperazin-1-yl)-2,5-dimethylpiperidin-1-yl]-2,4,4-trimethylpentan-2-yl]piperazin-1-yl]-4-(2,2-dimethylpropoxy)pyrimidine is sourced from PubChem (CID 134582989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).