cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine

C21H23N7 — CID 138513889

IUPACcis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine
SMILESCN(c1cnc2c(-c3cccc4ncccc34)[nH]nc2n1)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C21H23N7/c1-28(17-10-3-2-8-15(17)22)18-12-24-20-19(26-27-21(20)25-18)14-6-4-9-16-13(14)7-5-11-23-16/h4-7,9,11-12,15,17H,2-3,8,10,22H2,1H3,(H,25,26,27)/t15-,17+/m0/s1
InChIKeyFIDHOVUVXNBUAJ-DOTOQJQBSA-N
MW373.46 g/mol
LogP3.27
Rot. Bonds3

About cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine

cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine (PubChem CID 138513889) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine
PubChem CID138513889
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Namecis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine
SMILESCN(c1cnc2c(-c3cccc4ncccc34)[nH]nc2n1)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C21H23N7/c1-28(17-10-3-2-8-15(17)22)18-12-24-20-19(26-27-21(20)25-18)14-6-4-9-16-13(14)7-5-11-23-16/h4-7,9,11-12,15,17H,2-3,8,10,22H2,1H3,(H,25,26,27)/t15-,17+/m0/s1
InChIKeyFIDHOVUVXNBUAJ-DOTOQJQBSA-N
XLogP3.27
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
CID 138513705
2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
CID 138513746
[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850829
5-[methyl-[2-(methylamino)cyclohexyl]amino]-3-(quinolin-5-ylamino)pyrazine-2-carboxamide
CID 123681740
5-(5-cyclopentyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62876052
cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine
CID 138513830
N-[3-(aminomethyl)-2-pyridinyl]-3-(3-chloro-2-fluorophenyl)-N-methyl-2H-pyrazolo[3,4-b]pyrazin-6-amine
CID 139527626
2-[(5-aminoquinolin-6-yl)-methylamino]cyclohexan-1-ol
CID 102631412
5-(5-methyl-1H-1,2,4-triazol-3-yl)quinoline
CID 62874875
2-N-methyl-2-N-phthalazin-1-ylcyclohexane-1,2-diamine
CID 102639442
8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;ethane
CID 145413066
4-amino-3-quinolin-5-yl-1H-1,2,4-triazole-5-thione
CID 62876398

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine (CID 138513889) is cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine is CN(c1cnc2c(-c3cccc4ncccc34)[nH]nc2n1)[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine?
The InChIKey is FIDHOVUVXNBUAJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23N7/c1-28(17-10-3-2-8-15(17)22)18-12-24-20-19(26-27-21(20)25-18)14-6-4-9-16-13(14)7-5-11-23-16/h4-7,9,11-12,15,17H,2-3,8,10,22H2,1H3,(H,25,26,27)/t15-,17+/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine?
cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-methyl-2-N-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 138513889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).