[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid

C21H18F3N3O5 — CID 56643210

IUPAC[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O3.C2HF3O2/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyFVSFJMRNUIYTDP-UHFFFAOYSA-N
MW449.39 g/mol
LogP4.53
Rot. Bonds5

About [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid

[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 56643210) has the molecular formula C21H18F3N3O5 and a molecular weight of 449.39 g/mol. Its IUPAC name is [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID56643210
Molecular FormulaC21H18F3N3O5
Molecular Weight449.39 g/mol
Exact Mass449.12
IUPAC Name[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H17N3O3.C2HF3O2/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3,(H,20,21,22);(H,6,7)
InChIKeyFVSFJMRNUIYTDP-UHFFFAOYSA-N
XLogP4.53
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.39
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 56643210) is [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid is Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1.O=C(O)C(F)(F)F.
What is the InChIKey of [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is FVSFJMRNUIYTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3.C2HF3O2/c1-12-2-4-14(24-12)9-20-19-16-8-13(3-6-17(16)21-11-22-19)18-7-5-15(10-23)25-18;3-2(4,5)1(6)7/h2-8,11,23H,9-10H2,1H3,(H,20,21,22);(H,6,7).
What are the key properties of [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid?
[5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 449.39 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(5-methylfuran-2-yl)methylamino]quinazolin-6-yl]furan-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56643210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).