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

C49H53Br2ClF3N11O4 — CID 159172836

IUPAC8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine
SMILESCC(C)N.CC(C)Nc1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c(=O)n1C1CC1.CC(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1
InChIInChI=1S/C21H22FN5O2.C14H15BrFN3O.C11H7BrClFN2O.C3H9N/c1-9(2)23-21-26-18-12(20(29)27(21)11-4-5-11)6-7-14(22)16(18)15-8-13-17(25-15)10(3)24-19(13)28;1-7(2)17-14-18-12-9(5-6-10(16)11(12)15)13(20)19(14)8-3-4-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-3(2)4/h6-11,25H,4-5H2,1-3H3,(H,23,26)(H,24,28);5-8H,3-4H2,1-2H3,(H,17,18);3-5H,1-2H2;3H,4H2,1-2H3/t10-;;;/m1.../s1
InChIKeyKLXFIIYDKKJTFH-FYBBWCNBSA-N
MW1112.29 g/mol
LogP10.58
Rot. Bonds8

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

8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine (PubChem CID 159172836) has the molecular formula C49H53Br2ClF3N11O4 and a molecular weight of 1112.29 g/mol. Its IUPAC name is 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine.

Molecular Properties

Compound Name8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine
PubChem CID159172836
Molecular FormulaC49H53Br2ClF3N11O4
Molecular Weight1112.29 g/mol
Exact Mass1109.23
IUPAC Name8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine
SMILESCC(C)N.CC(C)Nc1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c(=O)n1C1CC1.CC(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1
InChIInChI=1S/C21H22FN5O2.C14H15BrFN3O.C11H7BrClFN2O.C3H9N/c1-9(2)23-21-26-18-12(20(29)27(21)11-4-5-11)6-7-14(22)16(18)15-8-13-17(25-15)10(3)24-19(13)28;1-7(2)17-14-18-12-9(5-6-10(16)11(12)15)13(20)19(14)8-3-4-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-3(2)4/h6-11,25H,4-5H2,1-3H3,(H,23,26)(H,24,28);5-8H,3-4H2,1-2H3,(H,17,18);3-5H,1-2H2;3H,4H2,1-2H3/t10-;;;/m1.../s1
InChIKeyKLXFIIYDKKJTFH-FYBBWCNBSA-N
XLogP10.58
TPSA199.64 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.29
LogP ≤ 510.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine?
The IUPAC name of 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine (CID 159172836) is 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine.
What is the SMILES notation for 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine?
The canonical SMILES for 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine is CC(C)N.CC(C)Nc1nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)c(F)ccc2c(=O)n1C1CC1.CC(C)Nc1nc2c(Br)c(F)ccc2c(=O)n1C1CC1.O=c1c2ccc(F)c(Br)c2nc(Cl)n1C1CC1.
What is the InChIKey of 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine?
The InChIKey is KLXFIIYDKKJTFH-FYBBWCNBSA-N. The full InChI is InChI=1S/C21H22FN5O2.C14H15BrFN3O.C11H7BrClFN2O.C3H9N/c1-9(2)23-21-26-18-12(20(29)27(21)11-4-5-11)6-7-14(22)16(18)15-8-13-17(25-15)10(3)24-19(13)28;1-7(2)17-14-18-12-9(5-6-10(16)11(12)15)13(20)19(14)8-3-4-8;12-8-7(14)4-3-6-9(8)15-11(13)16(10(6)17)5-1-2-5;1-3(2)4/h6-11,25H,4-5H2,1-3H3,(H,23,26)(H,24,28);5-8H,3-4H2,1-2H3,(H,17,18);3-5H,1-2H2;3H,4H2,1-2H3/t10-;;;/m1.../s1.
What are the key properties of 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine?
8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine has a molecular weight of 1112.29 g/mol, XLogP of 10.58, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloro-3-cyclopropyl-7-fluoroquinazolin-4-one;8-bromo-3-cyclopropyl-7-fluoro-2-(propan-2-ylamino)quinazolin-4-one;3-cyclopropyl-7-fluoro-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-2-(propan-2-ylamino)quinazolin-4-one;propan-2-amine is sourced from PubChem (CID 159172836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).