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

C22H34N4O — CID 155405471

IUPAC1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C22H34N4O/c1-4-21(27)17-7-5-16(6-8-17)18-11-23-22(24-12-18)26-19-9-10-20(26)14-25(13-19)15(2)3/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3
InChIKeyRJBZTSLDVQWUGB-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.79
Rot. Bonds5

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

1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one (PubChem CID 155405471) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one
PubChem CID155405471
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one
SMILESCCC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1
InChIInChI=1S/C22H34N4O/c1-4-21(27)17-7-5-16(6-8-17)18-11-23-22(24-12-18)26-19-9-10-20(26)14-25(13-19)15(2)3/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3
InChIKeyRJBZTSLDVQWUGB-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one?
The IUPAC name of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one (CID 155405471) is 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one is CCC(=O)C1CCC(c2cnc(N3C4CCC3CN(C(C)C)C4)nc2)CC1.
What is the InChIKey of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one?
The InChIKey is RJBZTSLDVQWUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-4-21(27)17-7-5-16(6-8-17)18-11-23-22(24-12-18)26-19-9-10-20(26)14-25(13-19)15(2)3/h11-12,15-17,19-20H,4-10,13-14H2,1-3H3.
What are the key properties of 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one?
1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one has a molecular weight of 370.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyrimidin-5-yl]cyclohexyl]propan-1-one is sourced from PubChem (CID 155405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).