tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

C26H24FN5O3 — CID 162424738

IUPACtert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C26H24FN5O3/c1-26(2,3)35-25(34)32-13-17-5-4-16(10-18(17)14-32)22-29-12-21(27)23(31-22)30-19-6-7-20-15(11-19)8-9-28-24(20)33/h4-12H,13-14H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyIOQCLGBXNYJJPW-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.12
Rot. Bonds3

About tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 162424738) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID162424738
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC Nametert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1
InChIInChI=1S/C26H24FN5O3/c1-26(2,3)35-25(34)32-13-17-5-4-16(10-18(17)14-32)22-29-12-21(27)23(31-22)30-19-6-7-20-15(11-19)8-9-28-24(20)33/h4-12H,13-14H2,1-3H3,(H,28,33)(H,29,30,31)
InChIKeyIOQCLGBXNYJJPW-UHFFFAOYSA-N
XLogP5.12
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424721
(2,2-difluorocyclobutyl) 6-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172863107
7-chloro-6-[[2-[2-(3,3-difluorocyclobutanecarbonyl)-1,3-dihydroisoindol-5-yl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 162424723
1-[5-[5-fluoro-4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-2-methoxypropan-1-one
CID 137387308
tert-butyl 6-[[3-(4-methylsulfonylphenyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66887727
tert-butyl 5-[[5-fluoro-4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]pyrimidin-2-yl]amino]-1,3-dihydroisoindole-2-carboxylate
CID 121375568
tert-butyl 5-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]-1,3-dihydroisoindole-2-carboxylate
CID 58044192
tert-butyl 5-(2-chloro-4-fluoro-3-pyridinyl)-1,3-dihydroisoindole-2-carboxylate
CID 146279491
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
(3,3-difluorocyclobutyl)-[5-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]methanone
CID 137387229
tert-butyl 3-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]phenyl]pyrazole-1-carboxylate
CID 175916540
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate (CID 162424738) is tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1.
What is the InChIKey of tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is IOQCLGBXNYJJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-26(2,3)35-25(34)32-13-17-5-4-16(10-18(17)14-32)22-29-12-21(27)23(31-22)30-19-6-7-20-15(11-19)8-9-28-24(20)33/h4-12H,13-14H2,1-3H3,(H,28,33)(H,29,30,31).
What are the key properties of tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-fluoro-4-[(1-oxo-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 162424738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).