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

C17H20N4OS — CID 110139350

IUPAC[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)c3ccsc3)C2)C1
InChIInChI=1S/C17H20N4OS/c1-20(15-2-5-18-12-19-15)14-8-17(9-14)4-6-21(11-17)16(22)13-3-7-23-10-13/h2-3,5,7,10,12,14H,4,6,8-9,11H2,1H3
InChIKeyWETMUSLGLAMBMW-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.67
Rot. Bonds3

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

[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone (PubChem CID 110139350) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone
PubChem CID110139350
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone
SMILESCN(c1ccncn1)C1CC2(CCN(C(=O)c3ccsc3)C2)C1
InChIInChI=1S/C17H20N4OS/c1-20(15-2-5-18-12-19-15)14-8-17(9-14)4-6-21(11-17)16(22)13-3-7-23-10-13/h2-3,5,7,10,12,14H,4,6,8-9,11H2,1H3
InChIKeyWETMUSLGLAMBMW-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 110139235
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CID 110139305
CID 110139305
CID 110139329
CID 110139329
CID 110139348
CID 110139348
CID 49687694
CID 49687694
CID 53185771
CID 53185771
CID 53185797
CID 53185797
CID 71794949
CID 71794949
CID 91910431
CID 91910431
CID 91922862
CID 91922862
CID 72927529
CID 72927529

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone?
The IUPAC name of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone (CID 110139350) is [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone is CN(c1ccncn1)C1CC2(CCN(C(=O)c3ccsc3)C2)C1.
What is the InChIKey of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone?
The InChIKey is WETMUSLGLAMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-20(15-2-5-18-12-19-15)14-8-17(9-14)4-6-21(11-17)16(22)13-3-7-23-10-13/h2-3,5,7,10,12,14H,4,6,8-9,11H2,1H3.
What are the key properties of [2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone?
[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-thiophen-3-ylmethanone has a molecular weight of 328.44 g/mol, XLogP of 2.67, 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]-thiophen-3-ylmethanone is sourced from PubChem (CID 110139350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).