2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine

C17H19Cl2N7O — CID 138513746

IUPAC2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(c1cnc2c(Oc3ccnc(Cl)c3Cl)n[nH]c2n1)C1CCCCC1N
InChIInChI=1S/C17H19Cl2N7O/c1-26(10-5-3-2-4-9(10)20)12-8-22-14-16(23-12)24-25-17(14)27-11-6-7-21-15(19)13(11)18/h6-10H,2-5,20H2,1H3,(H,23,24,25)
InChIKeyZOPCGQJEOGRKRL-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.55
Rot. Bonds4

About 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine

2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine (PubChem CID 138513746) has the molecular formula C17H19Cl2N7O and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
PubChem CID138513746
Molecular FormulaC17H19Cl2N7O
Molecular Weight408.29 g/mol
Exact Mass407.10
IUPAC Name2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(c1cnc2c(Oc3ccnc(Cl)c3Cl)n[nH]c2n1)C1CCCCC1N
InChIInChI=1S/C17H19Cl2N7O/c1-26(10-5-3-2-4-9(10)20)12-8-22-14-16(23-12)24-25-17(14)27-11-6-7-21-15(19)13(11)18/h6-10H,2-5,20H2,1H3,(H,23,24,25)
InChIKeyZOPCGQJEOGRKRL-UHFFFAOYSA-N
XLogP3.55
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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
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
2-N-(3-bromo-4-pyridinyl)-2-N-methylcyclohexane-1,2-diamine
CID 102639487
2-N-methyl-2-N-(6-propan-2-yloxypyrimidin-4-yl)cyclohexane-1,2-diamine
CID 102639480
4-[[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]oxy]-3-chloro-1-methylpyridin-2-one
CID 147401059
2-N-(4-ethoxy-3-methylphenyl)-2-N-methylcyclohexane-1,2-diamine
CID 115117890
2-N-methyl-2-N-phthalazin-1-ylcyclohexane-1,2-diamine
CID 102639442
2-N-methyl-2-N-(1-methylimidazol-2-yl)cyclohexane-1,2-diamine
CID 102639462
2-N-(4-methoxy-3-methylphenyl)-2-N-methylcyclohexane-1,2-diamine
CID 115117860
2-N-(4,6-dimethoxypyrimidin-2-yl)-2-N-methylcyclohexane-1,2-diamine
CID 102639464
2-N,2-N-bis[6-(3,4,5-trimethoxyphenyl)-3-pyridinyl]cyclohexane-1,2-diamine
CID 69353809
4-methyl-1-[3-[[3-(trifluoromethyl)-4-pyridinyl]oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]piperidin-4-amine
CID 134474030

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 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) is 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine is CN(c1cnc2c(Oc3ccnc(Cl)c3Cl)n[nH]c2n1)C1CCCCC1N.
What is the InChIKey of 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The InChIKey is ZOPCGQJEOGRKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N7O/c1-26(10-5-3-2-4-9(10)20)12-8-22-14-16(23-12)24-25-17(14)27-11-6-7-21-15(19)13(11)18/h6-10H,2-5,20H2,1H3,(H,23,24,25).
What are the key properties of 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine has a molecular weight of 408.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 138513746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).