3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile

C17H19N5 — CID 112868777

IUPAC3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(NC2CCCC2)n1
InChIInChI=1S/C17H19N5/c1-12-19-16(21-14-6-2-3-7-14)10-17(20-12)22-15-8-4-5-13(9-15)11-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyVJEQUQNRPWEEBA-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.75
Rot. Bonds4

About 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile

3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (PubChem CID 112868777) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
PubChem CID112868777
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
SMILESCc1nc(Nc2cccc(C#N)c2)cc(NC2CCCC2)n1
InChIInChI=1S/C17H19N5/c1-12-19-16(21-14-6-2-3-7-14)10-17(20-12)22-15-8-4-5-13(9-15)11-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H2,19,20,21,22)
InChIKeyVJEQUQNRPWEEBA-UHFFFAOYSA-N
XLogP3.75
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile (CID 112868777) is 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is Cc1nc(Nc2cccc(C#N)c2)cc(NC2CCCC2)n1.
What is the InChIKey of 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
The InChIKey is VJEQUQNRPWEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-12-19-16(21-14-6-2-3-7-14)10-17(20-12)22-15-8-4-5-13(9-15)11-18/h4-5,8-10,14H,2-3,6-7H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile?
3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(cyclopentylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 112868777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).