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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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