6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

C22H22F3N5O3 — CID 11419816

IUPAC6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1cc2nc(N)nc(N(C)C)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.C2HF3O2/c1-24(2)19-17-13-9-10-25(3)18(13)14(11-15(17)22-20(21)23-19)12-7-5-6-8-16(12)26-4;3-2(4,5)1(6)7/h5-11H,1-4H3,(H2,21,22,23);(H,6,7)
InChIKeyGHOBLVLXQRIXCI-UHFFFAOYSA-N
MW461.44 g/mol
LogP4.08
Rot. Bonds3

About 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid

6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 11419816) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID11419816
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1cc2nc(N)nc(N(C)C)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21N5O.C2HF3O2/c1-24(2)19-17-13-9-10-25(3)18(13)14(11-15(17)22-20(21)23-19)12-7-5-6-8-16(12)26-4;3-2(4,5)1(6)7/h5-11H,1-4H3,(H2,21,22,23);(H,6,7)
InChIKeyGHOBLVLXQRIXCI-UHFFFAOYSA-N
XLogP4.08
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 11419816) is 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is COc1ccccc1-c1cc2nc(N)nc(N(C)C)c2c2ccn(C)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is GHOBLVLXQRIXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O.C2HF3O2/c1-24(2)19-17-13-9-10-25(3)18(13)14(11-15(17)22-20(21)23-19)12-7-5-6-8-16(12)26-4;3-2(4,5)1(6)7/h5-11H,1-4H3,(H2,21,22,23);(H,6,7).
What are the key properties of 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 461.44 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-1-N,1-N,7-trimethylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11419816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).