1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one

C24H39N5O — CID 166459456

IUPAC1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCC(N3CCN(c4cnc(C(C)C)nc4)CC3)CC2)CC1
InChIInChI=1S/C24H39N5O/c1-4-22(30)29-11-9-24(10-12-29)7-5-20(6-8-24)27-13-15-28(16-14-27)21-17-25-23(19(2)3)26-18-21/h17-20H,4-16H2,1-3H3
InChIKeyISJSQYQZLWPSPE-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.68
Rot. Bonds4

About 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one

1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one (PubChem CID 166459456) has the molecular formula C24H39N5O and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
PubChem CID166459456
Molecular FormulaC24H39N5O
Molecular Weight413.61 g/mol
Exact Mass413.32
IUPAC Name1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
SMILESCCC(=O)N1CCC2(CCC(N3CCN(c4cnc(C(C)C)nc4)CC3)CC2)CC1
InChIInChI=1S/C24H39N5O/c1-4-22(30)29-11-9-24(10-12-29)7-5-20(6-8-24)27-13-15-28(16-14-27)21-17-25-23(19(2)3)26-18-21/h17-20H,4-16H2,1-3H3
InChIKeyISJSQYQZLWPSPE-UHFFFAOYSA-N
XLogP3.68
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]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

Related Compounds

1-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 166458532
5-(4-cyclohexylpiperazin-1-yl)-2-propan-2-ylpyrimidine;propan-2-ol
CID 166459574
ethane;propanal;2-propan-2-yl-5-(4-spiro[3.3]heptan-2-ylpiperazin-1-yl)pyrimidine
CID 166458569
1-[4-[5-(2-methylpyrimidin-5-yl)-1,5-diazocan-1-yl]piperidin-1-yl]propan-1-one
CID 167284811
2-methyl-6-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-2-azaspiro[3.3]heptane
CID 170613655
5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086332
1-[7-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]spiro[3.5]nonan-2-yl]ethanone
CID 166458469
2-methyl-1-[4-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-1-one
CID 166459386
5-(azetidin-1-yl)-2-propan-2-ylpyrimidine
CID 170405320
1-(4-cyclohexylpiperazin-1-yl)propan-1-one
CID 113073042
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 79929639
2-methoxy-1-[9-(4-propylpiperazin-1-yl)-3-azaspiro[5.5]undecan-3-yl]ethanone
CID 56714265

Frequently Asked Questions

What is the IUPAC name of 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The IUPAC name of 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one (CID 166459456) is 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one.
What is the SMILES notation for 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The canonical SMILES for 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one is CCC(=O)N1CCC2(CCC(N3CCN(c4cnc(C(C)C)nc4)CC3)CC2)CC1.
What is the InChIKey of 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
The InChIKey is ISJSQYQZLWPSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O/c1-4-22(30)29-11-9-24(10-12-29)7-5-20(6-8-24)27-13-15-28(16-14-27)21-17-25-23(19(2)3)26-18-21/h17-20H,4-16H2,1-3H3.
What are the key properties of 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one?
1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one has a molecular weight of 413.61 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[4-(2-propan-2-ylpyrimidin-5-yl)piperazin-1-yl]-3-azaspiro[5.5]undecan-3-yl]propan-1-one is sourced from PubChem (CID 166459456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).