ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one

C29H51N5O — CID 163401205

IUPACethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one
SMILESCC.CCC1CN(CC)CC(CC)N1c1ncc(CN2CCC3(CC2)CC(C(=O)C(C)C)C3)cn1
InChIInChI=1S/C27H45N5O.C2H6/c1-6-23-18-30(8-3)19-24(7-2)32(23)26-28-15-21(16-29-26)17-31-11-9-27(10-12-31)13-22(14-27)25(33)20(4)5;1-2/h15-16,20,22-24H,6-14,17-19H2,1-5H3;1-2H3
InChIKeyTYRCNHUWUGXQLP-UHFFFAOYSA-N
MW485.76 g/mol
LogP5.42
Rot. Bonds8

About ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one

ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one (PubChem CID 163401205) has the molecular formula C29H51N5O and a molecular weight of 485.76 g/mol. Its IUPAC name is ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one.

Molecular Properties

Compound Nameethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one
PubChem CID163401205
Molecular FormulaC29H51N5O
Molecular Weight485.76 g/mol
Exact Mass485.41
IUPAC Nameethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one
SMILESCC.CCC1CN(CC)CC(CC)N1c1ncc(CN2CCC3(CC2)CC(C(=O)C(C)C)C3)cn1
InChIInChI=1S/C27H45N5O.C2H6/c1-6-23-18-30(8-3)19-24(7-2)32(23)26-28-15-21(16-29-26)17-31-11-9-27(10-12-31)13-22(14-27)25(33)20(4)5;1-2/h15-16,20,22-24H,6-14,17-19H2,1-5H3;1-2H3
InChIKeyTYRCNHUWUGXQLP-UHFFFAOYSA-N
XLogP5.42
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.76
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one with MolForge

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Related Compounds

2-(2,6-diethyl-4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)pyrimidine;ethane;2-methylpropanal
CID 155741218
8-[5-(1-ethylpiperidin-4-yl)pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane;2-methyl-1-spiro[3.3]heptan-2-ylpropan-1-one
CID 155740257
8-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897239
N-[7-[(2-methylpyrimidin-5-yl)methyl]-7-azaspiro[3.5]nonan-2-yl]methanesulfonamide
CID 98895376
ethane;1-[2-(9-ethyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-5-yl]ethanone;methane
CID 165134657
(4R)-2-ethyl-9-[(2-methylsulfanylpyrimidin-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 97454779
7-[(3-ethyl-2-hydroxyphenyl)methyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
CID 166288139
8-[5-[[4-(2-methylpropyl)piperazin-1-yl]methyl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 167109879
2-ethyl-5-[(2-methylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 144878183
1-[5-(pyrrolidin-1-ylmethyl)pyrimidin-2-yl]ethanone
CID 121394060
7-[(2-chloropyrimidin-5-yl)methyl]-2-methyl-2,7-diazaspiro[3.5]nonane
CID 118221031
1-[(3R)-1-benzylpyrrolidin-3-yl]-2-methylpropan-1-one
CID 59669005

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one?
The IUPAC name of ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one (CID 163401205) is ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one.
What is the SMILES notation for ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one?
The canonical SMILES for ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one is CC.CCC1CN(CC)CC(CC)N1c1ncc(CN2CCC3(CC2)CC(C(=O)C(C)C)C3)cn1.
What is the InChIKey of ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one?
The InChIKey is TYRCNHUWUGXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O.C2H6/c1-6-23-18-30(8-3)19-24(7-2)32(23)26-28-15-21(16-29-26)17-31-11-9-27(10-12-31)13-22(14-27)25(33)20(4)5;1-2/h15-16,20,22-24H,6-14,17-19H2,1-5H3;1-2H3.
What are the key properties of ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one?
ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one has a molecular weight of 485.76 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-[7-[[2-(2,4,6-triethylpiperazin-1-yl)pyrimidin-5-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]propan-1-one is sourced from PubChem (CID 163401205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).