3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid

C20H20F3N5O3S — CID 11431267

IUPAC3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3cccs3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5OS.C2HF3O2/c1-23-7-5-11-15-13(10-12(16(11)23)14-4-2-9-25-14)21-18(19)22-17(15)20-6-3-8-24;3-2(4,5)1(6)7/h2,4-5,7,9-10,24H,3,6,8H2,1H3,(H3,19,20,21,22);(H,6,7)
InChIKeyVPWSVUCZABMPRP-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.86
Rot. Bonds5

About 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid

3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 11431267) has the molecular formula C20H20F3N5O3S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID11431267
Molecular FormulaC20H20F3N5O3S
Molecular Weight467.47 g/mol
Exact Mass467.12
IUPAC Name3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid
SMILESCn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3cccs3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5OS.C2HF3O2/c1-23-7-5-11-15-13(10-12(16(11)23)14-4-2-9-25-14)21-18(19)22-17(15)20-6-3-8-24;3-2(4,5)1(6)7/h2,4-5,7,9-10,24H,3,6,8H2,1H3,(H3,19,20,21,22);(H,6,7)
InChIKeyVPWSVUCZABMPRP-UHFFFAOYSA-N
XLogP3.86
TPSA126.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid (CID 11431267) is 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid is Cn1ccc2c3c(NCCCO)nc(N)nc3cc(-c3cccs3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is VPWSVUCZABMPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS.C2HF3O2/c1-23-7-5-11-15-13(10-12(16(11)23)14-4-2-9-25-14)21-18(19)22-17(15)20-6-3-8-24;3-2(4,5)1(6)7/h2,4-5,7,9-10,24H,3,6,8H2,1H3,(H3,19,20,21,22);(H,6,7).
What are the key properties of 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid?
3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 467.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-7-methyl-6-thiophen-2-ylpyrrolo[3,2-f]quinazolin-1-yl)amino]propan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11431267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).