2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one

C25H39N5O — CID 155405472

IUPAC2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one
SMILESCC(C)C(=O)C1CC(CN2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)C1
InChIInChI=1S/C25H39N5O/c1-17(2)24(31)20-10-18(11-20)14-29-8-6-19(7-9-29)21-12-26-25(27-13-21)30-22-4-5-23(30)16-28(3)15-22/h12-13,17-20,22-23H,4-11,14-16H2,1-3H3
InChIKeyJHWODYXXPKBFNP-UHFFFAOYSA-N
MW425.62 g/mol
LogP3.19
Rot. Bonds6

About 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one

2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one (PubChem CID 155405472) has the molecular formula C25H39N5O and a molecular weight of 425.62 g/mol. Its IUPAC name is 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one
PubChem CID155405472
Molecular FormulaC25H39N5O
Molecular Weight425.62 g/mol
Exact Mass425.32
IUPAC Name2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one
SMILESCC(C)C(=O)C1CC(CN2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)C1
InChIInChI=1S/C25H39N5O/c1-17(2)24(31)20-10-18(11-20)14-29-8-6-19(7-9-29)21-12-26-25(27-13-21)30-22-4-5-23(30)16-28(3)15-22/h12-13,17-20,22-23H,4-11,14-16H2,1-3H3
InChIKeyJHWODYXXPKBFNP-UHFFFAOYSA-N
XLogP3.19
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one with MolForge

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Related Compounds

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
3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 167109955
4-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]butan-1-ol
CID 155739825
2-methoxy-N-[6-[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]acetamide
CID 167109842
ethane;3-methyl-1-[4-[4-[2-(3-methyl-3,6,8-triazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]piperazin-1-yl]butan-2-one
CID 163401234
1-cyclobutyl-2-methylpropan-1-one;N-(5-ethyl-1-methylpiperidin-3-yl)-5-(1-methylpiperidin-4-yl)pyrimidin-2-amine
CID 155740958
ethane;8-[5-[1-(9-methoxynonyl)piperidin-4-yl]pyrimidin-2-yl]-3-propan-2-yl-3,8-diazabicyclo[3.2.1]octane
CID 155739656
1-[3-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]propan-2-one
CID 155740902
2-ethoxy-N-[3-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]propyl]acetamide;molecular hydrogen
CID 163401555
1-[2-methyl-4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]ethanone
CID 167109902
molecular hydrogen;N-[6-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]hexyl]-2-propan-2-yloxyacetamide
CID 163401199
8-(5-cyclohexylpyrimidin-2-yl)-3-ethyl-3,8-diazabicyclo[3.2.1]octane
CID 155739639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one (CID 155405472) is 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one is CC(C)C(=O)C1CC(CN2CCC(c3cnc(N4C5CCC4CN(C)C5)nc3)CC2)C1.
What is the InChIKey of 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one?
The InChIKey is JHWODYXXPKBFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O/c1-17(2)24(31)20-10-18(11-20)14-29-8-6-19(7-9-29)21-12-26-25(27-13-21)30-22-4-5-23(30)16-28(3)15-22/h12-13,17-20,22-23H,4-11,14-16H2,1-3H3.
What are the key properties of 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one?
2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one has a molecular weight of 425.62 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[[4-[2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]piperidin-1-yl]methyl]cyclobutyl]propan-1-one is sourced from PubChem (CID 155405472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).