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

C25H24ClN9 — CID 170430953

IUPAC[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCc1cccc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C25H24ClN9/c1-13-4-3-5-19(29-13)25(12-27)16-10-35(11-17(16)25)20-8-28-23-22(31-32-24(23)30-20)14-6-7-18-15(21(14)26)9-34(2)33-18/h3-9,16-17H,10-12,27H2,1-2H3,(H,30,31,32)/t16-,17+,25?
InChIKeyWJALGVISRRVDHM-BXQQJGBQSA-N
MW485.98 g/mol
LogP3.23
Rot. Bonds4

About [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430953) has the molecular formula C25H24ClN9 and a molecular weight of 485.98 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-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID170430953
Molecular FormulaC25H24ClN9
Molecular Weight485.98 g/mol
Exact Mass485.18
IUPAC Name[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCc1cccc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C25H24ClN9/c1-13-4-3-5-19(29-13)25(12-27)16-10-35(11-17(16)25)20-8-28-23-22(31-32-24(23)30-20)14-6-7-18-15(21(14)26)9-34(2)33-18/h3-9,16-17H,10-12,27H2,1-2H3,(H,30,31,32)/t16-,17+,25?
InChIKeyWJALGVISRRVDHM-BXQQJGBQSA-N
XLogP3.23
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.98
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430953) is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cc1cccc(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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is WJALGVISRRVDHM-BXQQJGBQSA-N. The full InChI is InChI=1S/C25H24ClN9/c1-13-4-3-5-19(29-13)25(12-27)16-10-35(11-17(16)25)20-8-28-23-22(31-32-24(23)30-20)14-6-7-18-15(21(14)26)9-34(2)33-18/h3-9,16-17H,10-12,27H2,1-2H3,(H,30,31,32)/t16-,17+,25?.
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-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 485.98 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(6-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).