(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

C33H62N6O3 — CID 138657280

IUPAC(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
SMILESCC(C)(C)COC[C@H](O)CN1CCN(C(C)(C)CCC(C)(C)N2CCN(c3nccc(OCC(C)(C)C)n3)CC2)CC1
InChIInChI=1S/C33H62N6O3/c1-30(2,3)25-41-24-27(40)23-36-15-19-38(20-16-36)32(7,8)12-13-33(9,10)39-21-17-37(18-22-39)29-34-14-11-28(35-29)42-26-31(4,5)6/h11,14,27,40H,12-13,15-26H2,1-10H3/t27-/m1/s1
InChIKeyJYMKVTLLXJZJDU-HHHXNRCGSA-N
MW590.90 g/mol
LogP4.40
Rot. Bonds13

About (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

(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 (PubChem CID 138657280) has the molecular formula C33H62N6O3 and a molecular weight of 590.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID138657280
Molecular FormulaC33H62N6O3
Molecular Weight590.90 g/mol
Exact Mass590.49
IUPAC Name(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
SMILESCC(C)(C)COC[C@H](O)CN1CCN(C(C)(C)CCC(C)(C)N2CCN(c3nccc(OCC(C)(C)C)n3)CC2)CC1
InChIInChI=1S/C33H62N6O3/c1-30(2,3)25-41-24-27(40)23-36-15-19-38(20-16-36)32(7,8)12-13-33(9,10)39-21-17-37(18-22-39)29-34-14-11-28(35-29)42-26-31(4,5)6/h11,14,27,40H,12-13,15-26H2,1-10H3/t27-/m1/s1
InChIKeyJYMKVTLLXJZJDU-HHHXNRCGSA-N
XLogP4.40
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

4-(2,2-dimethylpropoxy)-2-piperazin-1-ylpyrimidine
CID 135278992
(2R)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-2-ol
CID 133486239
(1R)-1-(4-methoxyphenyl)-2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]ethanol
CID 95049270
1-(2,2-dimethylpropoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110181732
1-(furan-2-ylmethoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3852420
1-(2-methylphenoxy)-3-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propan-2-ol
CID 3583341
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
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
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
2-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]acetic acid
CID 43521693
(2S)-1-(2-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 95390818

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)COC[C@H](O)CN1CCN(C(C)(C)CCC(C)(C)N2CCN(c3nccc(OCC(C)(C)C)n3)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is JYMKVTLLXJZJDU-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H62N6O3/c1-30(2,3)25-41-24-27(40)23-36-15-19-38(20-16-36)32(7,8)12-13-33(9,10)39-21-17-37(18-22-39)29-34-14-11-28(35-29)42-26-31(4,5)6/h11,14,27,40H,12-13,15-26H2,1-10H3/t27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 590.90 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 138657280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).