8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine

C22H24ClN9 — CID 151770607

IUPAC8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1C2CCC1CNC2
InChIInChI=1S/C22H24ClN9/c1-11-22(32-12-4-5-13(32)9-24-8-12)28-21-20(26-11)18(29-30-21)14-6-7-15-19(17(14)23)27-16(10-25-15)31(2)3/h6-7,10,12-13,24H,4-5,8-9H2,1-3H3,(H,28,29,30)
InChIKeyRSMSBBWEWWZOFS-UHFFFAOYSA-N
MW449.95 g/mol
LogP2.93
Rot. Bonds3

About 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine

8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine (PubChem CID 151770607) has the molecular formula C22H24ClN9 and a molecular weight of 449.95 g/mol. Its IUPAC name is 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine.

Molecular Properties

Compound Name8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine
PubChem CID151770607
Molecular FormulaC22H24ClN9
Molecular Weight449.95 g/mol
Exact Mass449.18
IUPAC Name8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine
SMILESCc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1C2CCC1CNC2
InChIInChI=1S/C22H24ClN9/c1-11-22(32-12-4-5-13(32)9-24-8-12)28-21-20(26-11)18(29-30-21)14-6-7-15-19(17(14)23)27-16(10-25-15)31(2)3/h6-7,10,12-13,24H,4-5,8-9H2,1-3H3,(H,28,29,30)
InChIKeyRSMSBBWEWWZOFS-UHFFFAOYSA-N
XLogP2.93
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine?
The IUPAC name of 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine (CID 151770607) is 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine.
What is the SMILES notation for 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine?
The canonical SMILES for 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine is Cc1nc2c(-c3ccc4ncc(N(C)C)nc4c3Cl)[nH]nc2nc1N1C2CCC1CNC2.
What is the InChIKey of 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine?
The InChIKey is RSMSBBWEWWZOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN9/c1-11-22(32-12-4-5-13(32)9-24-8-12)28-21-20(26-11)18(29-30-21)14-6-7-15-19(17(14)23)27-16(10-25-15)31(2)3/h6-7,10,12-13,24H,4-5,8-9H2,1-3H3,(H,28,29,30).
What are the key properties of 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine?
8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine has a molecular weight of 449.95 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[6-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-methyl-2H-pyrazolo[3,4-b]pyrazin-3-yl]-N,N-dimethylquinoxalin-2-amine is sourced from PubChem (CID 151770607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).