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

C16H17N7O2 — CID 127046078

IUPAC1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OC
InChIInChI=1S/C16H17N7O2/c1-24-11(25-2)7-23-16-12(14(17)20-8-21-16)13(22-23)10-5-9-3-4-18-15(9)19-6-10/h3-6,8,11H,7H2,1-2H3,(H,18,19)(H2,17,20,21)
InChIKeyKQKZILMPSBAFGB-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.57
Rot. Bonds5

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

1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 127046078) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID127046078
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OC
InChIInChI=1S/C16H17N7O2/c1-24-11(25-2)7-23-16-12(14(17)20-8-21-16)13(22-23)10-5-9-3-4-18-15(9)19-6-10/h3-6,8,11H,7H2,1-2H3,(H,18,19)(H2,17,20,21)
InChIKeyKQKZILMPSBAFGB-UHFFFAOYSA-N
XLogP1.57
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.57
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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Related Compounds

1-(1,3-dioxolan-2-ylmethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 127046600
5-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypentanamide
CID 164622255
3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-N-hydroxypropanamide
CID 164627087
1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine;ethane;molecular hydrogen
CID 144956285
6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146223866
1-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-1-one
CID 162473714
1-(2-methylpropyl)-3-naphthalen-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905276
(2R)-3-[4-amino-3-(3,4-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropan-1-ol
CID 24905334
[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone
CID 153276652
[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone
CID 162473809
(E)-2-[(3R)-3-[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 155521857
1-tert-butyl-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 152742610

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 127046078) is 1-(2,2-dimethoxyethyl)-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-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COC(Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is KQKZILMPSBAFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c1-24-11(25-2)7-23-16-12(14(17)20-8-21-16)13(22-23)10-5-9-3-4-18-15(9)19-6-10/h3-6,8,11H,7H2,1-2H3,(H,18,19)(H2,17,20,21).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 339.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 127046078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).