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

C17H18ClFN6 — CID 138513830

IUPACcis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1
InChIInChI=1S/C17H18ClFN6/c18-10-5-3-4-9(14(10)19)15-16-17(25-24-15)23-13(8-21-16)22-12-7-2-1-6-11(12)20/h3-5,8,11-12H,1-2,6-7,20H2,(H2,22,23,24,25)/t11-,12+/m1/s1
InChIKeyRTUAAQLJXNNAPV-NEPJUHHUSA-N
MW360.82 g/mol
LogP3.49
Rot. Bonds3

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

cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine (PubChem CID 138513830) has the molecular formula C17H18ClFN6 and a molecular weight of 360.82 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine
PubChem CID138513830
Molecular FormulaC17H18ClFN6
Molecular Weight360.82 g/mol
Exact Mass360.13
IUPAC Namecis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1
InChIInChI=1S/C17H18ClFN6/c18-10-5-3-4-9(14(10)19)15-16-17(25-24-15)23-13(8-21-16)22-12-7-2-1-6-11(12)20/h3-5,8,11-12H,1-2,6-7,20H2,(H2,22,23,24,25)/t11-,12+/m1/s1
InChIKeyRTUAAQLJXNNAPV-NEPJUHHUSA-N
XLogP3.49
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.49
H-Bond Donors ≤ 53
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]-2-N-methylcyclohexane-1,2-diamine
CID 138513705
[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone
CID 139527544
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazin-3-amine
CID 159741641
1-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]azepan-4-amine
CID 134379139
N-[3-(aminomethyl)-2-pyridinyl]-3-(3-chloro-2-fluorophenyl)-N-methyl-2H-pyrazolo[3,4-b]pyrazin-6-amine
CID 139527626
(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
2-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,2-diamine
CID 88589836
2-(3-chloro-2-fluorophenyl)-N-cyclohexylimidazo[1,2-a]pyridin-3-amine
CID 45255360
trans-(1S,2S)-2-N-(2-chloro-6-methylpyrimidin-4-yl)cyclohexane-1,2-diamine
CID 97162846
cis-(1R,2S)-2-N-(6-chloro-2-methylsulfanylpyrimidin-4-yl)cyclohexane-1,2-diamine
CID 97164944
cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
CID 93453964

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]cyclohexane-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]cyclohexane-1,2-diamine (CID 138513830) is cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-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]cyclohexane-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]cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1Nc1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1.
What is the InChIKey of cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine?
The InChIKey is RTUAAQLJXNNAPV-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H18ClFN6/c18-10-5-3-4-9(14(10)19)15-16-17(25-24-15)23-13(8-21-16)22-12-7-2-1-6-11(12)20/h3-5,8,11-12H,1-2,6-7,20H2,(H2,22,23,24,25)/t11-,12+/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]cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]cyclohexane-1,2-diamine has a molecular weight of 360.82 g/mol, XLogP of 3.49, 3 rotatable bonds, 3 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]cyclohexane-1,2-diamine is sourced from PubChem (CID 138513830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).