1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile

C16H22N4S — CID 79576395

IUPAC1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile
SMILESCc1ccnc(SCCC2CCCC2(C#N)NC2CC2)n1
InChIInChI=1S/C16H22N4S/c1-12-6-9-18-15(19-12)21-10-7-13-3-2-8-16(13,11-17)20-14-4-5-14/h6,9,13-14,20H,2-5,7-8,10H2,1H3
InChIKeyGOGUJOKRZRRUHL-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.08
Rot. Bonds6

About 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile

1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile (PubChem CID 79576395) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile
PubChem CID79576395
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile
SMILESCc1ccnc(SCCC2CCCC2(C#N)NC2CC2)n1
InChIInChI=1S/C16H22N4S/c1-12-6-9-18-15(19-12)21-10-7-13-3-2-8-16(13,11-17)20-14-4-5-14/h6,9,13-14,20H,2-5,7-8,10H2,1H3
InChIKeyGOGUJOKRZRRUHL-UHFFFAOYSA-N
XLogP3.08
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile (CID 79576395) is 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile is Cc1ccnc(SCCC2CCCC2(C#N)NC2CC2)n1.
What is the InChIKey of 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile?
The InChIKey is GOGUJOKRZRRUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12-6-9-18-15(19-12)21-10-7-13-3-2-8-16(13,11-17)20-14-4-5-14/h6,9,13-14,20H,2-5,7-8,10H2,1H3.
What are the key properties of 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile?
1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile has a molecular weight of 302.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 79576395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).