4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

C16H15N5 — CID 130445280

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
SMILESN#CN1Cc2ncnc(N3CCc4ccccc4C3)c2C1
InChIInChI=1S/C16H15N5/c17-10-20-8-14-15(9-20)18-11-19-16(14)21-6-5-12-3-1-2-4-13(12)7-21/h1-4,11H,5-9H2
InChIKeyFGVKPFBYKIUORB-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.84
Rot. Bonds1

About 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile

4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (PubChem CID 130445280) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
PubChem CID130445280
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
SMILESN#CN1Cc2ncnc(N3CCc4ccccc4C3)c2C1
InChIInChI=1S/C16H15N5/c17-10-20-8-14-15(9-20)18-11-19-16(14)21-6-5-12-3-1-2-4-13(12)7-21/h1-4,11H,5-9H2
InChIKeyFGVKPFBYKIUORB-UHFFFAOYSA-N
XLogP1.84
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carbonitrile
CID 17221175
6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylpyridine-3-carbonitrile
CID 102545053
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112861158
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carbonitrile
CID 133362932
4-(3,4-dihydro-1H-isoquinolin-2-yl)naphthalene-1-carbonitrile
CID 23080048
4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-2-[methyl-[(1-methylpiperidin-3-yl)methyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile
CID 130430665
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylthieno[2,3-d]pyrimidine
CID 133407195
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
CID 16783390
5-(3,4-dihydro-1H-isoquinolin-2-yl)pyrazin-2-amine
CID 80652373
6-(3,4-dihydro-1H-isoquinolin-2-yl)-4-N-methylpyrimidine-4,5-diamine
CID 19135043
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N,5-dimethylpyrimidin-4-amine
CID 80767214
4-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyquinazoline
CID 21002947

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile (CID 130445280) is 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is N#CN1Cc2ncnc(N3CCc4ccccc4C3)c2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
The InChIKey is FGVKPFBYKIUORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-10-20-8-14-15(9-20)18-11-19-16(14)21-6-5-12-3-1-2-4-13(12)7-21/h1-4,11H,5-9H2.
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile?
4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 130445280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).