1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C20H22F3N7O3 — CID 146223932

IUPAC1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2cc(-c3nn(CCCCN)c4ncnc(N)c34)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O.C2HF3O2/c1-26-13-6-4-5-11-9-12(23-15(11)13)16-14-17(20)21-10-22-18(14)25(24-16)8-3-2-7-19;3-2(4,5)1(6)7/h4-6,9-10,23H,2-3,7-8,19H2,1H3,(H2,20,21,22);(H,6,7)
InChIKeyHGHMZZWXGFUFOT-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.94
Rot. Bonds6

About 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 146223932) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID146223932
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2cc(-c3nn(CCCCN)c4ncnc(N)c34)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N7O.C2HF3O2/c1-26-13-6-4-5-11-9-12(23-15(11)13)16-14-17(20)21-10-22-18(14)25(24-16)8-3-2-7-19;3-2(4,5)1(6)7/h4-6,9-10,23H,2-3,7-8,19H2,1H3,(H2,20,21,22);(H,6,7)
InChIKeyHGHMZZWXGFUFOT-UHFFFAOYSA-N
XLogP2.94
TPSA157.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.94
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 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 146223932) is 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is COc1cccc2cc(-c3nn(CCCCN)c4ncnc(N)c34)[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HGHMZZWXGFUFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.C2HF3O2/c1-26-13-6-4-5-11-9-12(23-15(11)13)16-14-17(20)21-10-22-18(14)25(24-16)8-3-2-7-19;3-2(4,5)1(6)7/h4-6,9-10,23H,2-3,7-8,19H2,1H3,(H2,20,21,22);(H,6,7).
What are the key properties of 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 465.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-3-(7-methoxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146223932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).