6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

C20H20N4O — CID 168773499

IUPAC6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3c[nH]c4nc(C5CC5)ncc34)cc21
InChIInChI=1S/C20H20N4O/c1-20(2)10-23-19(25)13-6-5-12(7-16(13)20)14-8-22-18-15(14)9-21-17(24-18)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyXGNRSZSAIIKFBP-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.52
Rot. Bonds2

About 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one

6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (PubChem CID 168773499) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
PubChem CID168773499
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
SMILESCC1(C)CNC(=O)c2ccc(-c3c[nH]c4nc(C5CC5)ncc34)cc21
InChIInChI=1S/C20H20N4O/c1-20(2)10-23-19(25)13-6-5-12(7-16(13)20)14-8-22-18-15(14)9-21-17(24-18)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)(H,21,22,24)
InChIKeyXGNRSZSAIIKFBP-UHFFFAOYSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 168772886
6-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148388
N-[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)-5-methylpyrimidin-2-yl]-N-methylnitrous amide
CID 170148362
2-(2-cyclobutyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)thieno[3,2-c]pyridine
CID 168774156
4,4-dimethyl-6-[2-[[(3S)-1-methylsulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]-2,3-dihydroisoquinolin-1-one
CID 169080970
3-[[4-(4,4-dimethyl-1-oxo-2,3-dihydroisoquinolin-6-yl)pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfinamide
CID 170148308
5-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-N-(3,3-difluorocyclobutyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 168773574
6-[2-[4-fluoro-3-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148315
6-[2-[2,4-difluoro-5-(methylsulfinylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170148318
2,2-dimethyl-7-[2-(oxan-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-3H-chromen-4-one
CID 168773137
6-[5-fluoro-2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 170542191
6-[2-[2,4-difluoro-5-[(1S)-1-methylsulfanylethyl]anilino]pyrimidin-4-yl]-4,4-dimethyl-2,3-dihydroisoquinolin-1-one
CID 174104532

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one (CID 168773499) is 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is CC1(C)CNC(=O)c2ccc(-c3c[nH]c4nc(C5CC5)ncc34)cc21.
What is the InChIKey of 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
The InChIKey is XGNRSZSAIIKFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-20(2)10-23-19(25)13-6-5-12(7-16(13)20)14-8-22-18-15(14)9-21-17(24-18)11-3-4-11/h5-9,11H,3-4,10H2,1-2H3,(H,23,25)(H,21,22,24).
What are the key properties of 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one?
6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one has a molecular weight of 332.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4,4-dimethyl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 168773499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).