6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

C21H20Cl2N6 — CID 146168058

IUPAC6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N
InChIInChI=1S/C21H20Cl2N6/c1-11-7-13(3-6-17(11)25)19-10-26-20-18(9-24)28-29(21(20)27-19)12(2)15-5-4-14(22)8-16(15)23/h3-5,8,10-12,17H,6-7,25H2,1-2H3/t11-,12-,17+/m1/s1
InChIKeyRNBKMUBKXPDQGD-QFSBIZTOSA-N
MW427.34 g/mol
LogP4.75
Rot. Bonds3

About 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile

6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (PubChem CID 146168058) has the molecular formula C21H20Cl2N6 and a molecular weight of 427.34 g/mol. Its IUPAC name is 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
PubChem CID146168058
Molecular FormulaC21H20Cl2N6
Molecular Weight427.34 g/mol
Exact Mass426.11
IUPAC Name6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
SMILESC[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N
InChIInChI=1S/C21H20Cl2N6/c1-11-7-13(3-6-17(11)25)19-10-26-20-18(9-24)28-29(21(20)27-19)12(2)15-5-4-14(22)8-16(15)23/h3-5,8,10-12,17H,6-7,25H2,1-2H3/t11-,12-,17+/m1/s1
InChIKeyRNBKMUBKXPDQGD-QFSBIZTOSA-N
XLogP4.75
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2,4-dichlorophenyl)ethyl]-6-(4,5-dimethylcyclohexen-1-yl)pyrazolo[3,4-b]pyrazine-3-carbonitrile;propane
CID 142303126
1-[(6S)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134339419
1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidine-2-carboxamide
CID 134335306
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-[ethyl-[(3-hydroxyoxetan-3-yl)methyl]amino]-5-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134325033
6-chloro-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134210914
N-[[(2S)-1-[(6R)-4-[3-cyano-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 134335365
3-[(2S)-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]propanoic acid
CID 134324775
1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[(3R)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylcyclohexen-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134339280
[3-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-[2-(methylcarbamoyl)pyrrolidin-1-yl]cyclohex-3-en-1-yl]methyl 2,2,2-trifluoroacetate
CID 134339482
N-[[4-[2-[6-[4-[2-(aminomethyl)pyrrolidin-1-yl]-5-methylcyclohexen-1-yl]-3-cyanopyrazolo[3,4-b]pyrazin-1-yl]-2-(2,4-dichlorophenyl)ethyl]-1-[4-[3-cyano-1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-yl]pyrrolidin-2-yl]methyl]methanesulfonamide
CID 134341323
4-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]-6-methylcyclohex-3-en-1-one
CID 134324950
1-[1-(2,4-dichlorophenyl)ethyl]-6-[(3S,4R)-3-methyl-4-piperidin-1-ylpiperidin-1-yl]pyrazolo[3,4-b]pyrazine-3-carbonitrile
CID 134324900

Frequently Asked Questions

What is the IUPAC name of 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The IUPAC name of 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile (CID 146168058) is 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile.
What is the SMILES notation for 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The canonical SMILES for 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N.
What is the InChIKey of 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
The InChIKey is RNBKMUBKXPDQGD-QFSBIZTOSA-N. The full InChI is InChI=1S/C21H20Cl2N6/c1-11-7-13(3-6-17(11)25)19-10-26-20-18(9-24)28-29(21(20)27-19)12(2)15-5-4-14(22)8-16(15)23/h3-5,8,10-12,17H,6-7,25H2,1-2H3/t11-,12-,17+/m1/s1.
What are the key properties of 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile?
6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile has a molecular weight of 427.34 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S,5R)-4-amino-5-methylcyclohexen-1-yl]-1-[(1R)-1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazine-3-carbonitrile is sourced from PubChem (CID 146168058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).