1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C18H21N7O2 — CID 122705261

IUPAC1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIInChI=1S/C18H21N7O2/c1-3-26-13(27-4-2)9-25-18-14(16(19)22-10-23-18)15(24-25)12-7-11-5-6-20-17(11)21-8-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyPABMYTICQCKZAG-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.35
Rot. Bonds7

About 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 122705261) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID122705261
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC
InChIInChI=1S/C18H21N7O2/c1-3-26-13(27-4-2)9-25-18-14(16(19)22-10-23-18)15(24-25)12-7-11-5-6-20-17(11)21-8-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,20,21)(H2,19,22,23)
InChIKeyPABMYTICQCKZAG-UHFFFAOYSA-N
XLogP2.35
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 122705261) is 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is PABMYTICQCKZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-3-26-13(27-4-2)9-25-18-14(16(19)22-10-23-18)15(24-25)12-7-11-5-6-20-17(11)21-8-12/h5-8,10,13H,3-4,9H2,1-2H3,(H,20,21)(H2,19,22,23).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 367.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 122705261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).