[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C25H23FN8O — CID 164850764

IUPAC[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cc(F)ccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-4-6-28-19-9-14(26)2-3-15(16)19/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1
InChIKeyQQHLPHKJKSLGKW-UZEJHQAJSA-N
MW470.51 g/mol
LogP3.36
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850764) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850764
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cc(F)ccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-4-6-28-19-9-14(26)2-3-15(16)19/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1
InChIKeyQQHLPHKJKSLGKW-UZEJHQAJSA-N
XLogP3.36
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850764) is [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccnc7cc(F)ccc67)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is QQHLPHKJKSLGKW-UZEJHQAJSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-13-8-20(33-35-13)25(12-27)17-5-7-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-4-6-28-19-9-14(26)2-3-15(16)19/h2-4,6,8-10,17-18H,5,7,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 470.51 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(7-fluoroquinolin-4-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).