4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile

C22H15ClN8 — CID 25095512

IUPAC4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12
InChIInChI=1S/C22H15ClN8/c1-12-5-4-8-15-19(12)29-17(20(28-15)13-6-2-3-7-14(13)23)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22/h2-8,11H,10H2,1H3,(H2,25,26,27)
InChIKeyNBTFOALAEXARNT-UHFFFAOYSA-N
MW426.87 g/mol
LogP3.90
Rot. Bonds3

About 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile

4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 25095512) has the molecular formula C22H15ClN8 and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID25095512
Molecular FormulaC22H15ClN8
Molecular Weight426.87 g/mol
Exact Mass426.11
IUPAC Name4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESCc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12
InChIInChI=1S/C22H15ClN8/c1-12-5-4-8-15-19(12)29-17(20(28-15)13-6-2-3-7-14(13)23)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22/h2-8,11H,10H2,1H3,(H2,25,26,27)
InChIKeyNBTFOALAEXARNT-UHFFFAOYSA-N
XLogP3.90
TPSA119.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.87
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 25095512) is 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile is Cc1cccc2nc(-c3ccccc3Cl)c(Cn3nc(C#N)c4c(N)ncnc43)nc12.
What is the InChIKey of 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is NBTFOALAEXARNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN8/c1-12-5-4-8-15-19(12)29-17(20(28-15)13-6-2-3-7-14(13)23)10-31-22-18(16(9-24)30-31)21(25)26-11-27-22/h2-8,11H,10H2,1H3,(H2,25,26,27).
What are the key properties of 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 426.87 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[[3-(2-chlorophenyl)-8-methylquinoxalin-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 25095512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).