2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride

C21H21ClN6O2 — CID 171708251

IUPAC2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride
SMILESCc1c(-c2ccc3c(c2)OCO3)nc(N)c(C#N)c1-c1cc2n(n1)CCCNC2.Cl
InChIInChI=1S/C21H20N6O2.ClH/c1-12-19(16-8-14-10-24-5-2-6-27(14)26-16)15(9-22)21(23)25-20(12)13-3-4-17-18(7-13)29-11-28-17;/h3-4,7-8,24H,2,5-6,10-11H2,1H3,(H2,23,25);1H
InChIKeyOQPNLJSTWIBECT-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.02
Rot. Bonds2

About 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride

2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride (PubChem CID 171708251) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride
PubChem CID171708251
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride
SMILESCc1c(-c2ccc3c(c2)OCO3)nc(N)c(C#N)c1-c1cc2n(n1)CCCNC2.Cl
InChIInChI=1S/C21H20N6O2.ClH/c1-12-19(16-8-14-10-24-5-2-6-27(14)26-16)15(9-22)21(23)25-20(12)13-3-4-17-18(7-13)29-11-28-17;/h3-4,7-8,24H,2,5-6,10-11H2,1H3,(H2,23,25);1H
InChIKeyOQPNLJSTWIBECT-UHFFFAOYSA-N
XLogP3.02
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride with MolForge

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Related Compounds

2-amino-6-(4-hydroxyphenyl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride
CID 171707452
2-amino-6-(1,3-benzodioxol-5-yl)-4-(1,3-dimethylpyrazol-4-yl)-5-methylpyridine-3-carbonitrile
CID 56866597
ethyl 2-amino-3-cyano-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;hydrochloride
CID 171710660
7-amino-9-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-3,5-dihydro-2H-[1,4]dithiepino[6,5-b]pyridine-8-carbonitrile
CID 169415481
acetic acid;2-amino-6-benzoyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 171708336
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
acetic acid;2-amino-6-(2-fluoro-4-hydroxyphenyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile
CID 171710032
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
butan-2-yl 2-[6-amino-4-(1,3-benzodioxol-5-yl)-3,5-dicyano-2-pyridinyl]propanoate
CID 12968630
7-amino-5-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 20786963
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride (CID 171708251) is 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride is Cc1c(-c2ccc3c(c2)OCO3)nc(N)c(C#N)c1-c1cc2n(n1)CCCNC2.Cl.
What is the InChIKey of 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride?
The InChIKey is OQPNLJSTWIBECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2.ClH/c1-12-19(16-8-14-10-24-5-2-6-27(14)26-16)15(9-22)21(23)25-20(12)13-3-4-17-18(7-13)29-11-28-17;/h3-4,7-8,24H,2,5-6,10-11H2,1H3,(H2,23,25);1H.
What are the key properties of 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride?
2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride has a molecular weight of 424.89 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,3-benzodioxol-5-yl)-5-methyl-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 171708251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).