N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine

C16H18ClFN6 — CID 166992499

IUPACN'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCN)c1cnc2c(-c3c(F)cccc3Cl)[nH]nc2n1
InChIInChI=1S/C16H18ClFN6/c1-2-24(8-4-7-19)12-9-20-15-14(22-23-16(15)21-12)13-10(17)5-3-6-11(13)18/h3,5-6,9H,2,4,7-8,19H2,1H3,(H,21,22,23)
InChIKeyZFFKDHPJZAUOMR-UHFFFAOYSA-N
MW348.81 g/mol
LogP2.99
Rot. Bonds6

About N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine

N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine (PubChem CID 166992499) has the molecular formula C16H18ClFN6 and a molecular weight of 348.81 g/mol. Its IUPAC name is N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine
PubChem CID166992499
Molecular FormulaC16H18ClFN6
Molecular Weight348.81 g/mol
Exact Mass348.13
IUPAC NameN'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine
SMILESCCN(CCCN)c1cnc2c(-c3c(F)cccc3Cl)[nH]nc2n1
InChIInChI=1S/C16H18ClFN6/c1-2-24(8-4-7-19)12-9-20-15-14(22-23-16(15)21-12)13-10(17)5-3-6-11(13)18/h3,5-6,9H,2,4,7-8,19H2,1H3,(H,21,22,23)
InChIKeyZFFKDHPJZAUOMR-UHFFFAOYSA-N
XLogP2.99
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N'-ethyl-N'-quinoxalin-2-ylpropane-1,3-diamine
CID 62358578
N-[3-(aminomethyl)-2-pyridinyl]-3-(3-chloro-2-fluorophenyl)-N-methyl-2H-pyrazolo[3,4-b]pyrazin-6-amine
CID 139527626
N'-(2,6-difluorophenyl)-N'-ethylpropane-1,3-diamine
CID 28792510
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
N'-(5,6-dimethylpyrazin-2-yl)-N'-ethylethane-1,2-diamine
CID 114477613
4-(2-chloro-6-fluorophenyl)-5-pyrimidin-5-yl-1H-pyrazol-3-amine
CID 102921922
2-(2-chloro-6-fluorophenyl)-N,N-dimethyl-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821953
N'-(5-bromo-4-methyl-2-pyridinyl)-N'-ethylpropane-1,3-diamine
CID 114868959
N'-ethyl-N'-quinazolin-2-ylpropane-1,3-diamine
CID 114788666
[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
(4S)-8-[3-(2-chloro-3-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2-chloro-3-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;(4S)-8-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methyl-2-oxa-8-azaspiro[4.5]decane;sulfane
CID 161046894
4-(2-chloro-6-fluorophenyl)-5-(2,2-dimethylpropyl)-1H-pyrazol-3-amine
CID 43334977

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine?
The IUPAC name of N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine (CID 166992499) is N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine.
What is the SMILES notation for N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine?
The canonical SMILES for N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine is CCN(CCCN)c1cnc2c(-c3c(F)cccc3Cl)[nH]nc2n1.
What is the InChIKey of N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine?
The InChIKey is ZFFKDHPJZAUOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN6/c1-2-24(8-4-7-19)12-9-20-15-14(22-23-16(15)21-12)13-10(17)5-3-6-11(13)18/h3,5-6,9H,2,4,7-8,19H2,1H3,(H,21,22,23).
What are the key properties of N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine?
N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine has a molecular weight of 348.81 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-chloro-6-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-N'-ethylpropane-1,3-diamine is sourced from PubChem (CID 166992499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).