[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone

C18H22N4OS — CID 110139329

IUPAC[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC(N(C)c3ccncn3)C2)C1
InChIInChI=1S/C18H22N4OS/c1-13-4-8-24-16(13)17(23)22-7-5-18(11-22)9-14(10-18)21(2)15-3-6-19-12-20-15/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
InChIKeyBZDAWVREZYJTKI-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.98
Rot. Bonds3

About [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone

[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 110139329) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID110139329
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCC2(CC(N(C)c3ccncn3)C2)C1
InChIInChI=1S/C18H22N4OS/c1-13-4-8-24-16(13)17(23)22-7-5-18(11-22)9-14(10-18)21(2)15-3-6-19-12-20-15/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3
InChIKeyBZDAWVREZYJTKI-UHFFFAOYSA-N
XLogP2.98
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone (CID 110139329) is [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCC2(CC(N(C)c3ccncn3)C2)C1.
What is the InChIKey of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is BZDAWVREZYJTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-4-8-24-16(13)17(23)22-7-5-18(11-22)9-14(10-18)21(2)15-3-6-19-12-20-15/h3-4,6,8,12,14H,5,7,9-11H2,1-2H3.
What are the key properties of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone?
[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 342.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 110139329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).