N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine

C17H22N4S — CID 110139315

IUPACN-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine
SMILESCN(c1ccncn1)C1CC2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C17H22N4S/c1-20(16-2-5-18-13-19-16)15-8-17(9-15)4-6-21(12-17)10-14-3-7-22-11-14/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3
InChIKeyRXNYMIJEBLDUNW-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.03
Rot. Bonds4

About N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine

N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine (PubChem CID 110139315) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine.

Molecular Properties

Compound NameN-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine
PubChem CID110139315
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC NameN-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine
SMILESCN(c1ccncn1)C1CC2(CCN(Cc3ccsc3)C2)C1
InChIInChI=1S/C17H22N4S/c1-20(16-2-5-18-13-19-16)15-8-17(9-15)4-6-21(12-17)10-14-3-7-22-11-14/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3
InChIKeyRXNYMIJEBLDUNW-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97370008
[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(1,2-oxazol-5-yl)methanone
CID 110139275
(3R,5R)-N-methyl-N-pyrimidin-2-yl-9-(thiophen-3-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371886
[2-[methyl(pyrimidin-4-yl)amino]-6-azaspiro[3.4]octan-6-yl]-(oxan-2-yl)methanone
CID 110139378
2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.4]nonane;hydrochloride
CID 120907713
1,1-dimethyl-3-[7-(thiophen-3-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]urea
CID 98897633
9-[(5-methylfuran-2-yl)methyl]-2-(thiophen-3-ylmethyl)-2,9-diazaspiro[4.5]decane
CID 131644646
2-[[2-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155846253
1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373388
2-(pyridin-3-ylmethyl)-8-(thiophen-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171705447
7-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155854192
1-methyl-4-pyridin-4-yl-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131655923

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The IUPAC name of N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine (CID 110139315) is N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine.
What is the SMILES notation for N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The canonical SMILES for N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine is CN(c1ccncn1)C1CC2(CCN(Cc3ccsc3)C2)C1.
What is the InChIKey of N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
The InChIKey is RXNYMIJEBLDUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-20(16-2-5-18-13-19-16)15-8-17(9-15)4-6-21(12-17)10-14-3-7-22-11-14/h2-3,5,7,11,13,15H,4,6,8-10,12H2,1H3.
What are the key properties of N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine?
N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine has a molecular weight of 314.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pyrimidin-4-yl-6-(thiophen-3-ylmethyl)-6-azaspiro[3.4]octan-2-amine is sourced from PubChem (CID 110139315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).