[(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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 164851072

IUPAC[(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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(-c6cc(F)cc7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-7-20(33-35-13)25(12-27)17-4-6-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-8-14(26)9-19-15(16)3-2-5-28-19/h2-3,5,7-10,17-18H,4,6,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1
InChIKeySSLYUSZJPOZMAV-UZEJHQAJSA-N
MW470.51 g/mol
LogP3.36
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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-5-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 164851072) 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-5-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-5-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 CID164851072
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name[(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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(-c6cc(F)cc7ncccc67)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H23FN8O/c1-13-7-20(33-35-13)25(12-27)17-4-6-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-8-14(26)9-19-15(16)3-2-5-28-19/h2-3,5,7-10,17-18H,4,6,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1
InChIKeySSLYUSZJPOZMAV-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-5-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

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Related Compounds

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032884
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methyl-1,2-oxazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032887
US20240109900, Example 45
CID 164850764
US20240109900, Example 150
CID 164850785
US20240109900, Example 133
CID 164850788
US20240109900, Example 126
CID 164850802
US20240109900, Example 51
CID 164850808
US20240109900, Example 39
CID 164850855
US20240109900, Example 43
CID 164850857
US20240109900, Example 156
CID 164850918
US20240109900, Example 41
CID 164850972
US20240109900, Example 30
CID 164851055

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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-5-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 164851072) is [(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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-5-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-5-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(-c6cc(F)cc7ncccc67)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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 SSLYUSZJPOZMAV-UZEJHQAJSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-13-7-20(33-35-13)25(12-27)17-4-6-34(11-18(17)25)21-10-29-23-22(31-32-24(23)30-21)16-8-14(26)9-19-15(16)3-2-5-28-19/h2-3,5,7-10,17-18H,4,6,11-12,27H2,1H3,(H,30,31,32)/t17-,18+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(7-fluoroquinolin-5-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-5-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-5-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 164851072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).