2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile

C22H18N10 — CID 178075165

IUPAC2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile
SMILESCC(C#N)n1ccc(Cn2cc(-c3nc(N)nc4c3CCc3c(C#N)cccc3-4)nn2)n1
InChIInChI=1S/C22H18N10/c1-13(9-23)32-8-7-15(29-32)11-31-12-19(28-30-31)21-18-6-5-16-14(10-24)3-2-4-17(16)20(18)26-22(25)27-21/h2-4,7-8,12-13H,5-6,11H2,1H3,(H2,25,26,27)
InChIKeyQYFQJCJACAYJDQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.28
Rot. Bonds4

About 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile

2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile (PubChem CID 178075165) has the molecular formula C22H18N10 and a molecular weight of 422.46 g/mol. Its IUPAC name is 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile
PubChem CID178075165
Molecular FormulaC22H18N10
Molecular Weight422.46 g/mol
Exact Mass422.17
IUPAC Name2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile
SMILESCC(C#N)n1ccc(Cn2cc(-c3nc(N)nc4c3CCc3c(C#N)cccc3-4)nn2)n1
InChIInChI=1S/C22H18N10/c1-13(9-23)32-8-7-15(29-32)11-31-12-19(28-30-31)21-18-6-5-16-14(10-24)3-2-4-17(16)20(18)26-22(25)27-21/h2-4,7-8,12-13H,5-6,11H2,1H3,(H2,25,26,27)
InChIKeyQYFQJCJACAYJDQ-UHFFFAOYSA-N
XLogP2.28
TPSA147.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
8-chloro-4-[1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazol-4-yl]quinazolin-2-amine
CID 135382314
3-[2-amino-6-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135272694
3-[2-amino-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile
CID 135241619
3-[2-amino-6-[1-[[6-[(1R)-1-methoxyethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 135256155
3-[4-amino-5-chloro-6-[1-[[1-(oxetan-3-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728241
3-[4-amino-5-fluoro-6-[1-[[1-(oxan-4-yl)pyrazol-3-yl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 168728355
3-[4-amino-6-[1-[(1,5-dimethylpyrazol-3-yl)methyl]triazol-4-yl]-5-fluoropyrimidin-2-yl]-2-methylbenzonitrile
CID 168728230
3-[4-amino-5-fluoro-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)triazol-4-yl]pyrimidin-2-yl]-2-methylbenzonitrile
CID 162349444
3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349396
3-[2-amino-6-[1-[(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349482
3-[4-amino-5-fluoro-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-fluorobenzonitrile
CID 168728258

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile?
The IUPAC name of 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile (CID 178075165) is 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile is CC(C#N)n1ccc(Cn2cc(-c3nc(N)nc4c3CCc3c(C#N)cccc3-4)nn2)n1.
What is the InChIKey of 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile?
The InChIKey is QYFQJCJACAYJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N10/c1-13(9-23)32-8-7-15(29-32)11-31-12-19(28-30-31)21-18-6-5-16-14(10-24)3-2-4-17(16)20(18)26-22(25)27-21/h2-4,7-8,12-13H,5-6,11H2,1H3,(H2,25,26,27).
What are the key properties of 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile?
2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile has a molecular weight of 422.46 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[[1-(1-cyanoethyl)pyrazol-3-yl]methyl]triazol-4-yl]-5,6-dihydrobenzo[h]quinazoline-7-carbonitrile is sourced from PubChem (CID 178075165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).