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

C20H20N8 — CID 19141561

IUPAC3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCc1ccc2c(Nc3ncnc(N(CCC#N)CCC#N)c3N)cccc2n1
InChIInChI=1S/C20H20N8/c1-14-7-8-15-16(26-14)5-2-6-17(15)27-19-18(23)20(25-13-24-19)28(11-3-9-21)12-4-10-22/h2,5-8,13H,3-4,11-12,23H2,1H3,(H,24,25,27)
InChIKeyBNEJOQLMQCMDMN-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.29
Rot. Bonds7

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

3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141561) has the molecular formula C20H20N8 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141561
Molecular FormulaC20H20N8
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCc1ccc2c(Nc3ncnc(N(CCC#N)CCC#N)c3N)cccc2n1
InChIInChI=1S/C20H20N8/c1-14-7-8-15-16(26-14)5-2-6-17(15)27-19-18(23)20(25-13-24-19)28(11-3-9-21)12-4-10-22/h2,5-8,13H,3-4,11-12,23H2,1H3,(H,24,25,27)
InChIKeyBNEJOQLMQCMDMN-UHFFFAOYSA-N
XLogP3.29
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile with MolForge

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Related Compounds

4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19137237
6-chloro-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5-diamine
CID 23477635
4-N-ethyl-6-N-(2-methylquinolin-5-yl)-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 22545924
2-[[5-amino-6-(2-methylanilino)pyrimidin-4-yl]-(cyanomethyl)amino]acetonitrile
CID 19141292
ethyl 2-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19141549
3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141426
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19150610
6-N-[(4-fluorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19153840
3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19136157
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782
N'-[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]benzohydrazide
CID 19150697
2-[[5-amino-6-[(2-methylquinolin-8-yl)amino]pyrimidin-4-yl]-ethylamino]ethanol
CID 19141107

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141561) is 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is Cc1ccc2c(Nc3ncnc(N(CCC#N)CCC#N)c3N)cccc2n1.
What is the InChIKey of 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is BNEJOQLMQCMDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8/c1-14-7-8-15-16(26-14)5-2-6-17(15)27-19-18(23)20(25-13-24-19)28(11-3-9-21)12-4-10-22/h2,5-8,13H,3-4,11-12,23H2,1H3,(H,24,25,27).
What are the key properties of 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 372.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).