N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine

C29H37FN6O2 — CID 172516637

About N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine

N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine (PubChem CID 172516637) has the molecular formula C29H37FN6O2 and a molecular weight of 520.65 g/mol. Its IUPAC name is N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine.

Molecular Properties

• Compound Name: N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine
• PubChem CID: 172516637
• Molecular Formula: C29H37FN6O2
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.30
• IUPAC Name: N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine
• SMILES: COc1cc(NC2CNC2)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1
• InChI: InChI=1S/C29H37FN6O2/c1-18-11-21-20(6-7-24-23(21)16-36(34-24)27-5-3-4-10-38-27)28(35(18)17-29(30)8-9-29)22-15-32-26(12-25(22)37-2)33-19-13-31-14-19/h6-7,12,15-16,18-19,27-28,31H,3-5,8-11,13-14,17H2,1-2H3,(H,32,33)/t18-,27?,28+/m1/s1
• InChIKey: MJTIMJYKLUOKOE-DFMHMUOJSA-N
• XLogP: 4.36
• TPSA: 76.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine?

The IUPAC name of N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine (CID 172516637) is N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine.

What is the SMILES notation for N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine?

The canonical SMILES for N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine is COc1cc(NC2CNC2)ncc1[C@@H]1c2ccc3nn(C4CCCCO4)cc3c2C[C@@H](C)N1CC1(F)CC1.

What is the InChIKey of N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine?

The InChIKey is MJTIMJYKLUOKOE-DFMHMUOJSA-N. The full InChI is InChI=1S/C29H37FN6O2/c1-18-11-21-20(6-7-24-23(21)16-36(34-24)27-5-3-4-10-38-27)28(35(18)17-29(30)8-9-29)22-15-32-26(12-25(22)37-2)33-19-13-31-14-19/h6-7,12,15-16,18-19,27-28,31H,3-5,8-11,13-14,17H2,1-2H3,(H,32,33)/t18-,27?,28+/m1/s1.

What are the key properties of N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine?

N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine has a molecular weight of 520.65 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(azetidin-3-yl)-5-[(6S,8R)-7-[(1-fluorocyclopropyl)methyl]-8-methyl-2-(oxan-2-yl)-8,9-dihydro-6H-pyrazolo[4,3-f]isoquinolin-6-yl]-4-methoxypyridin-2-amine is sourced from PubChem (CID 172516637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).