7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

C25H18F3N5O3S — CID 69147654

IUPAC7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N5OS.C2HF3O2/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18;3-2(4,5)1(6)7/h2-11H,1H3,(H4,24,25,26,27);(H,6,7)
InChIKeyREIVZMZJHOZONQ-UHFFFAOYSA-N
MW525.51 g/mol
LogP5.84
Rot. Bonds1

About 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69147654) has the molecular formula C25H18F3N5O3S and a molecular weight of 525.51 g/mol. Its IUPAC name is 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID69147654
Molecular FormulaC25H18F3N5O3S
Molecular Weight525.51 g/mol
Exact Mass525.11
IUPAC Name7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N5OS.C2HF3O2/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18;3-2(4,5)1(6)7/h2-11H,1H3,(H4,24,25,26,27);(H,6,7)
InChIKeyREIVZMZJHOZONQ-UHFFFAOYSA-N
XLogP5.84
TPSA129.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 69147654) is 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is Cn1ccc2c3c(N)nc(N)nc3cc(-c3cccc4c3Oc3ccccc3S4)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is REIVZMZJHOZONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS.C2HF3O2/c1-28-10-9-13-19-15(26-23(25)27-22(19)24)11-14(20(13)28)12-5-4-8-18-21(12)29-16-6-2-3-7-17(16)30-18;3-2(4,5)1(6)7/h2-11H,1H3,(H4,24,25,26,27);(H,6,7).
What are the key properties of 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 525.51 g/mol, XLogP of 5.84, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-phenoxathiin-4-ylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69147654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).