[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C23H23ClN10 — CID 170430733

IUPAC[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1ccc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C23H23ClN10/c1-32-6-5-17(31-32)23(11-25)14-9-34(10-15(14)23)18-7-26-21-20(28-29-22(21)27-18)12-3-4-16-13(19(12)24)8-33(2)30-16/h3-8,14-15H,9-11,25H2,1-2H3,(H,27,28,29)/t14-,15+,23?
InChIKeyGHSPLSGQHWTGQA-VGVWNIBESA-N
MW474.96 g/mol
LogP2.26
Rot. Bonds4

About [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430733) has the molecular formula C23H23ClN10 and a molecular weight of 474.96 g/mol. Its IUPAC name is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

Compound Name[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID170430733
Molecular FormulaC23H23ClN10
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1ccc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C23H23ClN10/c1-32-6-5-17(31-32)23(11-25)14-9-34(10-15(14)23)18-7-26-21-20(28-29-22(21)27-18)12-3-4-16-13(19(12)24)8-33(2)30-16/h3-8,14-15H,9-11,25H2,1-2H3,(H,27,28,29)/t14-,15+,23?
InChIKeyGHSPLSGQHWTGQA-VGVWNIBESA-N
XLogP2.26
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The IUPAC name of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430733) is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.
What is the SMILES notation for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The canonical SMILES for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1ccc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is GHSPLSGQHWTGQA-VGVWNIBESA-N. The full InChI is InChI=1S/C23H23ClN10/c1-32-6-5-17(31-32)23(11-25)14-9-34(10-15(14)23)18-7-26-21-20(28-29-22(21)27-18)12-3-4-16-13(19(12)24)8-33(2)30-16/h3-8,14-15H,9-11,25H2,1-2H3,(H,27,28,29)/t14-,15+,23?.
What are the key properties of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 474.96 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(1-methylpyrazol-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).