1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one

C19H24N4OS — CID 110139305

IUPAC1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)CCc3cccs3)C2)C1
InChIInChI=1S/C19H24N4OS/c1-22(17-6-8-20-14-21-17)15-11-19(12-15)7-9-23(13-19)18(24)5-4-16-3-2-10-25-16/h2-3,6,8,10,14-15H,4-5,7,9,11-13H2,1H3
InChIKeyLXKZJMGITBKCQA-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.99
Rot. Bonds5

About 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one

1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110139305) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110139305
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)CCc3cccs3)C2)C1
InChIInChI=1S/C19H24N4OS/c1-22(17-6-8-20-14-21-17)15-11-19(12-15)7-9-23(13-19)18(24)5-4-16-3-2-10-25-16/h2-3,6,8,10,14-15H,4-5,7,9,11-13H2,1H3
InChIKeyLXKZJMGITBKCQA-UHFFFAOYSA-N
XLogP2.99
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.99
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]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one (CID 110139305) is 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one is CN(c1ccncn1)C1CC2(CCN(C(=O)CCc3cccs3)C2)C1.
What is the InChIKey of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is LXKZJMGITBKCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-22(17-6-8-20-14-21-17)15-11-19(12-15)7-9-23(13-19)18(24)5-4-16-3-2-10-25-16/h2-3,6,8,10,14-15H,4-5,7,9,11-13H2,1H3.
What are the key properties of 1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one?
1-[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 356.50 g/mol, XLogP of 2.99, 5 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]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110139305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).