cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine

C18H20ClFN6 — CID 138513705

IUPACcis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1)[C@H]1CCCC[C@H]1N
InChIInChI=1S/C18H20ClFN6/c1-26(13-8-3-2-7-12(13)21)14-9-22-17-16(24-25-18(17)23-14)10-5-4-6-11(19)15(10)20/h4-6,9,12-13H,2-3,7-8,21H2,1H3,(H,23,24,25)/t12-,13+/m1/s1
InChIKeyRFXWCCYVXQFKOC-OLZOCXBDSA-N
MW374.85 g/mol
LogP3.52
Rot. Bonds3

About cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine

cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine (PubChem CID 138513705) has the molecular formula C18H20ClFN6 and a molecular weight of 374.85 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
PubChem CID138513705
Molecular FormulaC18H20ClFN6
Molecular Weight374.85 g/mol
Exact Mass374.14
IUPAC Namecis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine
SMILESCN(c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1)[C@H]1CCCC[C@H]1N
InChIInChI=1S/C18H20ClFN6/c1-26(13-8-3-2-7-12(13)21)14-9-22-17-16(24-25-18(17)23-14)10-5-4-6-11(19)15(10)20/h4-6,9,12-13H,2-3,7-8,21H2,1H3,(H,23,24,25)/t12-,13+/m1/s1
InChIKeyRFXWCCYVXQFKOC-OLZOCXBDSA-N
XLogP3.52
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone
CID 139527544
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
(3R)-7-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-azaspiro[3.5]nonan-3-amine
CID 134368037
8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-8-azaspiro[4.5]decan-4-amine;ethane
CID 145413066
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
CID 134379139
N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine
CID 166992499
(3S,4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
CID 155537362
6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chloro-2-fluorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 139440599
5-(3-chloro-2-fluorophenyl)-4-(2-methylphenyl)-1H-pyrazol-3-amine
CID 81266285
[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850833

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The IUPAC name of 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) is cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine is CN(c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1)[C@H]1CCCC[C@H]1N.
What is the InChIKey of cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
The InChIKey is RFXWCCYVXQFKOC-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H20ClFN6/c1-26(13-8-3-2-7-12(13)21)14-9-22-17-16(24-25-18(17)23-14)10-5-4-6-11(19)15(10)20/h4-6,9,12-13H,2-3,7-8,21H2,1H3,(H,23,24,25)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine has a molecular weight of 374.85 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-2-N-methylcyclohexane-1,2-diamine is sourced from PubChem (CID 138513705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).