3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile

C20H23N7O — CID 69164984

IUPAC3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
SMILESCCN1C(=O)N(C)c2cnc(Nc3cccc(C#N)c3)nc2N1C1CCCC1
InChIInChI=1S/C20H23N7O/c1-3-26-20(28)25(2)17-13-22-19(23-15-8-6-7-14(11-15)12-21)24-18(17)27(26)16-9-4-5-10-16/h6-8,11,13,16H,3-5,9-10H2,1-2H3,(H,22,23,24)
InChIKeyDSELAOYFLQYKNF-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.65
Rot. Bonds4

About 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile

3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile (PubChem CID 69164984) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
PubChem CID69164984
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
SMILESCCN1C(=O)N(C)c2cnc(Nc3cccc(C#N)c3)nc2N1C1CCCC1
InChIInChI=1S/C20H23N7O/c1-3-26-20(28)25(2)17-13-22-19(23-15-8-6-7-14(11-15)12-21)24-18(17)27(26)16-9-4-5-10-16/h6-8,11,13,16H,3-5,9-10H2,1-2H3,(H,22,23,24)
InChIKeyDSELAOYFLQYKNF-UHFFFAOYSA-N
XLogP3.65
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-2-ethyl-4-methyl-7-[(2-methyl-1H-indol-5-yl)amino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 143652675
7-(3-chloro-4-morpholin-4-ylanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69188280
1-cyclopentyl-2-ethyl-4-methyl-7-(4-morpholin-4-ylanilino)pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69187487
1-cyclopentyl-2-ethyl-4-methyl-7-[4-(1,2,4-triazol-1-yl)anilino]pyrimido[5,4-e][1,2,4]triazin-3-one
CID 69210361
7-(5-chloro-2-methoxyanilino)-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 69186796
7-[(1-acetyl-2,3-dihydroindol-7-yl)amino]-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 71103446
7-chloro-1-cyclopentyl-2-ethyl-4-methylpyrimido[5,4-e][1,2,4]triazin-3-one
CID 25241864
2-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-5-(1-methylpiperidin-4-yl)thiophene-3-carboxamide
CID 25255746
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(4-methylanilino)-7H-pteridin-6-one
CID 171081916
3-[[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 90199014
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
4-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]-N-[3-(dimethylamino)propyl]-5-methoxy-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 163432783

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile?
The IUPAC name of 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile (CID 69164984) is 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile?
The canonical SMILES for 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile is CCN1C(=O)N(C)c2cnc(Nc3cccc(C#N)c3)nc2N1C1CCCC1.
What is the InChIKey of 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile?
The InChIKey is DSELAOYFLQYKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-3-26-20(28)25(2)17-13-22-19(23-15-8-6-7-14(11-15)12-21)24-18(17)27(26)16-9-4-5-10-16/h6-8,11,13,16H,3-5,9-10H2,1-2H3,(H,22,23,24).
What are the key properties of 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile?
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile has a molecular weight of 377.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile is sourced from PubChem (CID 69164984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).