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

C25H23ClN8 — CID 164860716

IUPAC[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccc5)cnc34)ccc2n1
InChIInChI=1S/C25H23ClN8/c1-33-10-16-19(32-33)8-7-15(21(16)26)22-23-24(31-30-22)29-20(9-28-23)34-11-17-18(12-34)25(17,13-27)14-5-3-2-4-6-14/h2-10,17-18H,11-13,27H2,1H3,(H,29,30,31)/t17-,18+,25?
InChIKeyNMMDXGOWSVAAHM-OXUKXLDXSA-N
MW470.97 g/mol
LogP3.52
Rot. Bonds4

About [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 164860716) has the molecular formula C25H23ClN8 and a molecular weight of 470.97 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-phenyl-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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID164860716
Molecular FormulaC25H23ClN8
Molecular Weight470.97 g/mol
Exact Mass470.17
IUPAC Name[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESCn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccc5)cnc34)ccc2n1
InChIInChI=1S/C25H23ClN8/c1-33-10-16-19(32-33)8-7-15(21(16)26)22-23-24(31-30-22)29-20(9-28-23)34-11-17-18(12-34)25(17,13-27)14-5-3-2-4-6-14/h2-10,17-18H,11-13,27H2,1H3,(H,29,30,31)/t17-,18+,25?
InChIKeyNMMDXGOWSVAAHM-OXUKXLDXSA-N
XLogP3.52
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.97
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-phenyl-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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 164860716) is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-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-phenyl-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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccc5)cnc34)ccc2n1.
What is the InChIKey of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is NMMDXGOWSVAAHM-OXUKXLDXSA-N. The full InChI is InChI=1S/C25H23ClN8/c1-33-10-16-19(32-33)8-7-15(21(16)26)22-23-24(31-30-22)29-20(9-28-23)34-11-17-18(12-34)25(17,13-27)14-5-3-2-4-6-14/h2-10,17-18H,11-13,27H2,1H3,(H,29,30,31)/t17-,18+,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-phenyl-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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 470.97 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 164860716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).