6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C27H26FN5O2 — CID 148699342

IUPAC6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCC(C)(C)CC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C27H26FN5O2/c1-27(2,3)12-23(34)33-14-18-5-4-17(10-19(18)15-33)24-30-13-22(28)25(32-24)31-20-6-7-21-16(11-20)8-9-29-26(21)35/h4-11,13H,12,14-15H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyNVBDIGWYGQGEIX-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.15
Rot. Bonds4

About 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 148699342) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
PubChem CID148699342
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
SMILESCC(C)(C)CC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C27H26FN5O2/c1-27(2,3)12-23(34)33-14-18-5-4-17(10-19(18)15-33)24-30-13-22(28)25(32-24)31-20-6-7-21-16(11-20)8-9-29-26(21)35/h4-11,13H,12,14-15H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyNVBDIGWYGQGEIX-UHFFFAOYSA-N
XLogP5.15
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 148699342) is 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(C)(C)CC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1.
What is the InChIKey of 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is NVBDIGWYGQGEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-27(2,3)12-23(34)33-14-18-5-4-17(10-19(18)15-33)24-30-13-22(28)25(32-24)31-20-6-7-21-16(11-20)8-9-29-26(21)35/h4-11,13H,12,14-15H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one?
6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 471.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[2-(3,3-dimethylbutanoyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 148699342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).