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

C29H28FN7O — CID 164860696

IUPAC[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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)c2ccc(C)nc12
InChIInChI=1S/C29H28FN7O/c1-16-7-8-17-18(9-10-23(38-2)25(17)33-16)26-27-28(36-35-26)34-24(13-32-27)37-12-11-19-21(14-37)29(19,15-31)20-5-3-4-6-22(20)30/h3-10,13,19,21H,11-12,14-15,31H2,1-2H3,(H,34,35,36)/t19-,21+,29-/m1/s1
InChIKeyKOYFVOJEJUNZCD-GZGBDJLISA-N
MW509.59 g/mol
LogP4.38
Rot. Bonds5

About [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164860696) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164860696
Molecular FormulaC29H28FN7O
Molecular Weight509.59 g/mol
Exact Mass509.23
IUPAC Name[(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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)c2ccc(C)nc12
InChIInChI=1S/C29H28FN7O/c1-16-7-8-17-18(9-10-23(38-2)25(17)33-16)26-27-28(36-35-26)34-24(13-32-27)37-12-11-19-21(14-37)29(19,15-31)20-5-3-4-6-22(20)30/h3-10,13,19,21H,11-12,14-15,31H2,1-2H3,(H,34,35,36)/t19-,21+,29-/m1/s1
InChIKeyKOYFVOJEJUNZCD-GZGBDJLISA-N
XLogP4.38
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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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Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164860696) is [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-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)c2ccc(C)nc12.
What is the InChIKey of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is KOYFVOJEJUNZCD-GZGBDJLISA-N. The full InChI is InChI=1S/C29H28FN7O/c1-16-7-8-17-18(9-10-23(38-2)25(17)33-16)26-27-28(36-35-26)34-24(13-32-27)37-12-11-19-21(14-37)29(19,15-31)20-5-3-4-6-22(20)30/h3-10,13,19,21H,11-12,14-15,31H2,1-2H3,(H,34,35,36)/t19-,21+,29-/m1/s1.
What are the key properties of [(1S,6R,7R)-7-(2-fluorophenyl)-3-[3-(8-methoxy-2-methylquinolin-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-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 509.59 g/mol, XLogP of 4.38, 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-methoxy-2-methylquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164860696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).