3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine

C17H18ClN7 — CID 175361011

IUPAC3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc2cc(-c3nn(CCCCCl)c4ncnc(N)c34)ccc2[nH]1
InChIInChI=1S/C17H18ClN7/c18-5-1-2-6-25-17-14(16(20)21-9-22-17)15(24-25)10-3-4-12-11(7-10)8-13(19)23-12/h3-4,7-9,23H,1-2,5-6,19H2,(H2,20,21,22)
InChIKeyUEEWZOXMYNCEJA-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.16
Rot. Bonds5

About 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 175361011) has the molecular formula C17H18ClN7 and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID175361011
Molecular FormulaC17H18ClN7
Molecular Weight355.83 g/mol
Exact Mass355.13
IUPAC Name3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1cc2cc(-c3nn(CCCCCl)c4ncnc(N)c34)ccc2[nH]1
InChIInChI=1S/C17H18ClN7/c18-5-1-2-6-25-17-14(16(20)21-9-22-17)15(24-25)10-3-4-12-11(7-10)8-13(19)23-12/h3-4,7-9,23H,1-2,5-6,19H2,(H2,20,21,22)
InChIKeyUEEWZOXMYNCEJA-UHFFFAOYSA-N
XLogP3.16
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
5-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
CID 164622255
7-(4-amino-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-1-yl)-N-hydroxyheptanamide
CID 164614749
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
1-(2-methylpropyl)-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905276
3-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[4-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]propanamide
CID 153358427
3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
CID 164627087
5-[4-amino-1-[2-[(4-chlorophenyl)methylamino]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chlorophenol
CID 118063718
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(5-hydroxy-1H-indol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 160890789
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 158101029
6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine
CID 153358519

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 175361011) is 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1cc2cc(-c3nn(CCCCCl)c4ncnc(N)c34)ccc2[nH]1.
What is the InChIKey of 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is UEEWZOXMYNCEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN7/c18-5-1-2-6-25-17-14(16(20)21-9-22-17)15(24-25)10-3-4-12-11(7-10)8-13(19)23-12/h3-4,7-9,23H,1-2,5-6,19H2,(H2,20,21,22).
What are the key properties of 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.83 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 175361011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).