[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C28H26FN7O — CID 164850779

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12
InChIInChI=1S/C28H26FN7O/c1-37-22-9-8-17(16-5-4-11-31-24(16)22)25-26-27(35-34-25)33-23(13-32-26)36-12-10-18-20(14-36)28(18,15-30)19-6-2-3-7-21(19)29/h2-9,11,13,18,20H,10,12,14-15,30H2,1H3,(H,33,34,35)/t18-,20+,28-/m1/s1
InChIKeyYRXGMKOINPIVAL-JTAARSKYSA-N
MW495.56 g/mol
LogP4.07
Rot. Bonds5

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850779) has the molecular formula C28H26FN7O and a molecular weight of 495.56 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850779
Molecular FormulaC28H26FN7O
Molecular Weight495.56 g/mol
Exact Mass495.22
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCOc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12
InChIInChI=1S/C28H26FN7O/c1-37-22-9-8-17(16-5-4-11-31-24(16)22)25-26-27(35-34-25)33-23(13-32-26)36-12-10-18-20(14-36)28(18,15-30)19-6-2-3-7-21(19)29/h2-9,11,13,18,20H,10,12,14-15,30H2,1H3,(H,33,34,35)/t18-,20+,28-/m1/s1
InChIKeyYRXGMKOINPIVAL-JTAARSKYSA-N
XLogP4.07
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Related Compounds

US11312719, Example 35
CID 156246689
2-[[(2R)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182831
7-methoxy-2-[[(2R)-2-methyl-4-pyridin-3-ylpiperazin-1-yl]methyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
CID 122182833
3-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 142464229
2-[1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-yl]propan-2-amine
CID 142464273
1-[3-(7-Fluoro-6-methoxyquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-amine
CID 142464376
7-Fluoro-6-methoxy-4-[6-[4-(4-methyl-1,4-diazepan-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 142464399
US11312719, Example 33
CID 146651081
US11312719, Example 34
CID 156246674
5-(2-fluorophenyl)-3-(4-methoxy-2-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 134805771
5-(3-fluorophenyl)-3-(4-methoxy-2-methylphenyl)-2H-pyrazolo[3,4-b]pyrazine
CID 134809430
2-Methyl-5-[6-[5-(2-piperazin-1-ylethoxy)-2-pyridinyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 117602745

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850779) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is COc1ccc(-c2[nH]nc3nc(N4CC[C@@H]5[C@H](C4)[C@@]5(CN)c4ccccc4F)cnc23)c2cccnc12.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is YRXGMKOINPIVAL-JTAARSKYSA-N. The full InChI is InChI=1S/C28H26FN7O/c1-37-22-9-8-17(16-5-4-11-31-24(16)22)25-26-27(35-34-25)33-23(13-32-26)36-12-10-18-20(14-36)28(18,15-30)19-6-2-3-7-21(19)29/h2-9,11,13,18,20H,10,12,14-15,30H2,1H3,(H,33,34,35)/t18-,20+,28-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 495.56 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxyquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).