6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one

C23H20FN7O — CID 178041120

IUPAC6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one
SMILESCc1nnc2c3cc(F)cc([C@@H](C)N)c3cc(-c3cnc(-c4cccc(=O)n4C)nc3)n12
InChIInChI=1S/C23H20FN7O/c1-12(25)16-7-15(24)8-18-17(16)9-20(31-13(2)28-29-23(18)31)14-10-26-22(27-11-14)19-5-4-6-21(32)30(19)3/h4-12H,25H2,1-3H3/t12-/m1/s1
InChIKeyWZOCJSMOVBVYHA-GFCCVEGCSA-N
MW429.46 g/mol
LogP3.17
Rot. Bonds3

About 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one

6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one (PubChem CID 178041120) has the molecular formula C23H20FN7O and a molecular weight of 429.46 g/mol. Its IUPAC name is 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one
PubChem CID178041120
Molecular FormulaC23H20FN7O
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one
SMILESCc1nnc2c3cc(F)cc([C@@H](C)N)c3cc(-c3cnc(-c4cccc(=O)n4C)nc3)n12
InChIInChI=1S/C23H20FN7O/c1-12(25)16-7-15(24)8-18-17(16)9-20(31-13(2)28-29-23(18)31)14-10-26-22(27-11-14)19-5-4-6-21(32)30(19)3/h4-12H,25H2,1-3H3/t12-/m1/s1
InChIKeyWZOCJSMOVBVYHA-GFCCVEGCSA-N
XLogP3.17
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one?
The IUPAC name of 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one (CID 178041120) is 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one?
The canonical SMILES for 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one is Cc1nnc2c3cc(F)cc([C@@H](C)N)c3cc(-c3cnc(-c4cccc(=O)n4C)nc3)n12.
What is the InChIKey of 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one?
The InChIKey is WZOCJSMOVBVYHA-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H20FN7O/c1-12(25)16-7-15(24)8-18-17(16)9-20(31-13(2)28-29-23(18)31)14-10-26-22(27-11-14)19-5-4-6-21(32)30(19)3/h4-12H,25H2,1-3H3/t12-/m1/s1.
What are the key properties of 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one?
6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one has a molecular weight of 429.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[7-[(1R)-1-aminoethyl]-9-fluoro-3-methyl-[1,2,4]triazolo[3,4-a]isoquinolin-5-yl]pyrimidin-2-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 178041120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).