[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H24FN5O — CID 154801720

IUPAC[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ccc(F)cc3C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H24FN5O/c1-12-13(2)23-18(24-19(12)25-8-6-17(22)11-25)20(27)26-7-5-14-3-4-16(21)9-15(14)10-26/h3-4,9,17H,5-8,10-11,22H2,1-2H3/t17-/m1/s1
InChIKeyGLVNRNCGZKVIQY-QGZVFWFLSA-N
MW369.44 g/mol
LogP1.97
Rot. Bonds2

About [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 154801720) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID154801720
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1nc(C(=O)N2CCc3ccc(F)cc3C2)nc(N2CC[C@@H](N)C2)c1C
InChIInChI=1S/C20H24FN5O/c1-12-13(2)23-18(24-19(12)25-8-6-17(22)11-25)20(27)26-7-5-14-3-4-16(21)9-15(14)10-26/h3-4,9,17H,5-8,10-11,22H2,1-2H3/t17-/m1/s1
InChIKeyGLVNRNCGZKVIQY-QGZVFWFLSA-N
XLogP1.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 154801720) is [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1nc(C(=O)N2CCc3ccc(F)cc3C2)nc(N2CC[C@@H](N)C2)c1C.
What is the InChIKey of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is GLVNRNCGZKVIQY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-12-13(2)23-18(24-19(12)25-8-6-17(22)11-25)20(27)26-7-5-14-3-4-16(21)9-15(14)10-26/h3-4,9,17H,5-8,10-11,22H2,1-2H3/t17-/m1/s1.
What are the key properties of [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 369.44 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-aminopyrrolidin-1-yl]-5,6-dimethylpyrimidin-2-yl]-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 154801720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).