[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C22H21Cl2N7O — CID 164850757

IUPAC[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1conc1C1(CN)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21
InChIInChI=1S/C22H21Cl2N7O/c1-11-9-32-30-20(11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(28-29-21(19)27-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,27,28,29)
InChIKeyHVHBFUCKIAPUIF-UHFFFAOYSA-N
MW470.36 g/mol
LogP3.98
Rot. Bonds4

About [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850757) has the molecular formula C22H21Cl2N7O and a molecular weight of 470.36 g/mol. Its IUPAC name is [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850757
Molecular FormulaC22H21Cl2N7O
Molecular Weight470.36 g/mol
Exact Mass469.12
IUPAC Name[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1conc1C1(CN)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21
InChIInChI=1S/C22H21Cl2N7O/c1-11-9-32-30-20(11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(28-29-21(19)27-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,27,28,29)
InChIKeyHVHBFUCKIAPUIF-UHFFFAOYSA-N
XLogP3.98
TPSA109.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850757) is [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1conc1C1(CN)C2CCN(c3cnc4c(-c5cccc(Cl)c5Cl)[nH]nc4n3)CC21.
What is the InChIKey of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is HVHBFUCKIAPUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N7O/c1-11-9-32-30-20(11)22(10-25)13-5-6-31(8-14(13)22)16-7-26-19-18(28-29-21(19)27-16)12-3-2-4-15(23)17(12)24/h2-4,7,9,13-14H,5-6,8,10,25H2,1H3,(H,27,28,29).
What are the key properties of [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 470.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).