8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine

C52H59Br2ClF3N11O4 — CID 159241030

IUPAC8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1
InChIInChI=1S/C22H24FN5O2.C15H17BrFN3O.C11H7BrClFN2O.C4H11N/c1-10-17-13(19(29)24-10)9-15(25-17)16-14(23)8-7-12-18(16)26-21(27-22(2,3)4)28(20(12)30)11-5-6-11;1-15(2,3)19-14-18-12-9(6-7-10(17)11(12)16)13(21)20(14)8-4-5-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-4(2,3)5/h7-11,25H,5-6H2,1-4H3,(H,24,29)(H,26,27);6-8H,4-5H2,1-3H3,(H,18,19);3-5H,1-2H2;5H2,1-3H3/t10-;;;/m1.../s1
InChIKeyKUCFXZWSVVVFKG-FYBBWCNBSA-N
MW1154.37 g/mol
LogP11.75
Rot. Bonds6

About 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine

8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine (PubChem CID 159241030) has the molecular formula C52H59Br2ClF3N11O4 and a molecular weight of 1154.37 g/mol. Its IUPAC name is 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine.

Molecular Properties

Compound Name8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine
PubChem CID159241030
Molecular FormulaC52H59Br2ClF3N11O4
Molecular Weight1154.37 g/mol
Exact Mass1151.28
IUPAC Name8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine
SMILESCC(C)(C)N.CC(C)(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1
InChIInChI=1S/C22H24FN5O2.C15H17BrFN3O.C11H7BrClFN2O.C4H11N/c1-10-17-13(19(29)24-10)9-15(25-17)16-14(23)8-7-12-18(16)26-21(27-22(2,3)4)28(20(12)30)11-5-6-11;1-15(2,3)19-14-18-12-9(6-7-10(17)11(12)16)13(21)20(14)8-4-5-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-4(2,3)5/h7-11,25H,5-6H2,1-4H3,(H,24,29)(H,26,27);6-8H,4-5H2,1-3H3,(H,18,19);3-5H,1-2H2;5H2,1-3H3/t10-;;;/m1.../s1
InChIKeyKUCFXZWSVVVFKG-FYBBWCNBSA-N
XLogP11.75
TPSA199.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.37
LogP ≤ 511.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine?
The IUPAC name of 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine (CID 159241030) is 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine.
What is the SMILES notation for 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine?
The canonical SMILES for 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine is CC(C)(C)N.CC(C)(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.C[C@H]1NC(=O)c2cc(-c3c(F)ccc4c(=O)n(C5CC5)c(NC(C)(C)C)nc34)[nH]c21.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1.
What is the InChIKey of 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine?
The InChIKey is KUCFXZWSVVVFKG-FYBBWCNBSA-N. The full InChI is InChI=1S/C22H24FN5O2.C15H17BrFN3O.C11H7BrClFN2O.C4H11N/c1-10-17-13(19(29)24-10)9-15(25-17)16-14(23)8-7-12-18(16)26-21(27-22(2,3)4)28(20(12)30)11-5-6-11;1-15(2,3)19-14-18-12-9(6-7-10(17)11(12)16)13(21)20(14)8-4-5-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-4(2,3)5/h7-11,25H,5-6H2,1-4H3,(H,24,29)(H,26,27);6-8H,4-5H2,1-3H3,(H,18,19);3-5H,1-2H2;5H2,1-3H3/t10-;;;/m1.../s1.
What are the key properties of 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine?
8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine has a molecular weight of 1154.37 g/mol, XLogP of 11.75, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-(tert-butylamino)-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;2-(tert-butylamino)-3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;2-methylpropan-2-amine is sourced from PubChem (CID 159241030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).