6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile

C18H17Cl2N7 — CID 149129496

IUPAC6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C#N)CC1
InChIInChI=1S/C18H17Cl2N7/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-8,22H2,1H3,(H,24,25,26)
InChIKeyRCCLQQOJFUVABY-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.52
Rot. Bonds2

About 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile

6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile (PubChem CID 149129496) has the molecular formula C18H17Cl2N7 and a molecular weight of 402.29 g/mol. Its IUPAC name is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile
PubChem CID149129496
Molecular FormulaC18H17Cl2N7
Molecular Weight402.29 g/mol
Exact Mass401.09
IUPAC Name6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C#N)CC1
InChIInChI=1S/C18H17Cl2N7/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-8,22H2,1H3,(H,24,25,26)
InChIKeyRCCLQQOJFUVABY-UHFFFAOYSA-N
XLogP3.52
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile?
The IUPAC name of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile (CID 149129496) is 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile.
What is the SMILES notation for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile?
The canonical SMILES for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile is CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C#N)CC1.
What is the InChIKey of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile?
The InChIKey is RCCLQQOJFUVABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N7/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-8,22H2,1H3,(H,24,25,26).
What are the key properties of 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile?
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile has a molecular weight of 402.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazine-5-carbonitrile is sourced from PubChem (CID 149129496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).