3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C17H26N8 — CID 19141540

IUPAC3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCN1CCC(N(C)c2ncnc(N(CCC#N)CCC#N)c2N)CC1
InChIInChI=1S/C17H26N8/c1-23-11-5-14(6-12-23)24(2)16-15(20)17(22-13-21-16)25(9-3-7-18)10-4-8-19/h13-14H,3-6,9-12,20H2,1-2H3
InChIKeyJTBNIYRLSRYNFW-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.22
Rot. Bonds7

About 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141540) has the molecular formula C17H26N8 and a molecular weight of 342.45 g/mol. Its IUPAC name is 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141540
Molecular FormulaC17H26N8
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC Name3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCN1CCC(N(C)c2ncnc(N(CCC#N)CCC#N)c2N)CC1
InChIInChI=1S/C17H26N8/c1-23-11-5-14(6-12-23)24(2)16-15(20)17(22-13-21-16)25(9-3-7-18)10-4-8-19/h13-14H,3-6,9-12,20H2,1-2H3
InChIKeyJTBNIYRLSRYNFW-UHFFFAOYSA-N
XLogP1.22
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.22
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-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141540) is 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is CN1CCC(N(C)c2ncnc(N(CCC#N)CCC#N)c2N)CC1.
What is the InChIKey of 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is JTBNIYRLSRYNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N8/c1-23-11-5-14(6-12-23)24(2)16-15(20)17(22-13-21-16)25(9-3-7-18)10-4-8-19/h13-14H,3-6,9-12,20H2,1-2H3.
What are the key properties of 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 342.45 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).