1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone

C18H22N4OS — CID 110139253

IUPAC1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)Cc3cccs3)C2)C1
InChIInChI=1S/C18H22N4OS/c1-21(16-4-6-19-13-20-16)14-10-18(11-14)5-7-22(12-18)17(23)9-15-3-2-8-24-15/h2-4,6,8,13-14H,5,7,9-12H2,1H3
InChIKeyOALFPAXPUCFUQV-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.60
Rot. Bonds4

About 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone

1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone (PubChem CID 110139253) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone
PubChem CID110139253
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)Cc3cccs3)C2)C1
InChIInChI=1S/C18H22N4OS/c1-21(16-4-6-19-13-20-16)14-10-18(11-14)5-7-22(12-18)17(23)9-15-3-2-8-24-15/h2-4,6,8,13-14H,5,7,9-12H2,1H3
InChIKeyOALFPAXPUCFUQV-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone (CID 110139253) is 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone is CN(c1ccncn1)C1CC2(CCN(C(=O)Cc3cccs3)C2)C1.
What is the InChIKey of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone?
The InChIKey is OALFPAXPUCFUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-21(16-4-6-19-13-20-16)14-10-18(11-14)5-7-22(12-18)17(23)9-15-3-2-8-24-15/h2-4,6,8,13-14H,5,7,9-12H2,1H3.
What are the key properties of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone?
1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone has a molecular weight of 342.47 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 110139253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).