3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C22H22N8 — CID 19141525

IUPAC3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1N
InChIInChI=1S/C22H22N8/c23-11-6-14-29(15-7-12-24)21-20(25)22(28-17-27-21)30(19-10-4-5-13-26-19)16-18-8-2-1-3-9-18/h1-5,8-10,13,17H,6-7,14-16,25H2
InChIKeyAEFFVRSHDAOIMO-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.43
Rot. Bonds9

About 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141525) has the molecular formula C22H22N8 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141525
Molecular FormulaC22H22N8
Molecular Weight398.47 g/mol
Exact Mass398.20
IUPAC Name3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESN#CCCN(CCC#N)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1N
InChIInChI=1S/C22H22N8/c23-11-6-14-29(15-7-12-24)21-20(25)22(28-17-27-21)30(19-10-4-5-13-26-19)16-18-8-2-1-3-9-18/h1-5,8-10,13,17H,6-7,14-16,25H2
InChIKeyAEFFVRSHDAOIMO-UHFFFAOYSA-N
XLogP3.43
TPSA118.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141525) is 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is N#CCCN(CCC#N)c1ncnc(N(Cc2ccccc2)c2ccccn2)c1N.
What is the InChIKey of 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is AEFFVRSHDAOIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8/c23-11-6-14-29(15-7-12-24)21-20(25)22(28-17-27-21)30(19-10-4-5-13-26-19)16-18-8-2-1-3-9-18/h1-5,8-10,13,17H,6-7,14-16,25H2.
What are the key properties of 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 398.47 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).