6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

C19H14BrF4N5O2 — CID 69146184

IUPAC6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3ccc(Br)cc3F)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13BrFN5.C2HF3O2/c1-24-5-4-10-14-13(22-17(21)23-16(14)20)7-11(15(10)24)9-3-2-8(18)6-12(9)19;3-2(4,5)1(6)7/h2-7H,1H3,(H4,20,21,22,23);(H,6,7)
InChIKeyDIKZTBHCIQDDIG-UHFFFAOYSA-N
MW500.25 g/mol
LogP4.49
Rot. Bonds1

About 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69146184) has the molecular formula C19H14BrF4N5O2 and a molecular weight of 500.25 g/mol. Its IUPAC name is 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID69146184
Molecular FormulaC19H14BrF4N5O2
Molecular Weight500.25 g/mol
Exact Mass499.03
IUPAC Name6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3ccc(Br)cc3F)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H13BrFN5.C2HF3O2/c1-24-5-4-10-14-13(22-17(21)23-16(14)20)7-11(15(10)24)9-3-2-8(18)6-12(9)19;3-2(4,5)1(6)7/h2-7H,1H3,(H4,20,21,22,23);(H,6,7)
InChIKeyDIKZTBHCIQDDIG-UHFFFAOYSA-N
XLogP4.49
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.25
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 69146184) is 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is Cn1ccc2c3c(N)nc(N)nc3cc(-c3ccc(Br)cc3F)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is DIKZTBHCIQDDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFN5.C2HF3O2/c1-24-5-4-10-14-13(22-17(21)23-16(14)20)7-11(15(10)24)9-3-2-8(18)6-12(9)19;3-2(4,5)1(6)7/h2-7H,1H3,(H4,20,21,22,23);(H,6,7).
What are the key properties of 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 500.25 g/mol, XLogP of 4.49, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-fluorophenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69146184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).