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

C21H20F3N5O4 — CID 69145564

IUPAC6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OC)c1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c1-24-8-7-10-15-12(22-19(21)23-18(15)20)9-11(17(10)24)16-13(25-2)5-4-6-14(16)26-3;3-2(4,5)1(6)7/h4-9H,1-3H3,(H4,20,21,22,23);(H,6,7)
InChIKeyNBZDIQKFNVLVOU-UHFFFAOYSA-N
MW463.42 g/mol
LogP3.60
Rot. Bonds3

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

6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69145564) has the molecular formula C21H20F3N5O4 and a molecular weight of 463.42 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
PubChem CID69145564
Molecular FormulaC21H20F3N5O4
Molecular Weight463.42 g/mol
Exact Mass463.15
IUPAC Name6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(OC)c1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19N5O2.C2HF3O2/c1-24-8-7-10-15-12(22-19(21)23-18(15)20)9-11(17(10)24)16-13(25-2)5-4-6-14(16)26-3;3-2(4,5)1(6)7/h4-9H,1-3H3,(H4,20,21,22,23);(H,6,7)
InChIKeyNBZDIQKFNVLVOU-UHFFFAOYSA-N
XLogP3.60
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid (CID 69145564) is 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is COc1cccc(OC)c1-c1cc2nc(N)nc(N)c2c2ccn(C)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NBZDIQKFNVLVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2.C2HF3O2/c1-24-8-7-10-15-12(22-19(21)23-18(15)20)9-11(17(10)24)16-13(25-2)5-4-6-14(16)26-3;3-2(4,5)1(6)7/h4-9H,1-3H3,(H4,20,21,22,23);(H,6,7).
What are the key properties of 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid?
6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 463.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-7-methylpyrrolo[3,2-f]quinazoline-1,3-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69145564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).