2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol

C17H20N8O — CID 142608588

IUPAC2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol
SMILESCC(C)(C)Cn1nc(-c2cc3cc(O)cnc3[nH]2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O/c1-17(2,3)7-25-15-11(13(18)22-16(19)23-15)12(24-25)10-5-8-4-9(26)6-20-14(8)21-10/h4-6,26H,7H2,1-3H3,(H,20,21)(H4,18,19,22,23)
InChIKeyNEWVTQLNCCVSKD-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.29
Rot. Bonds2

About 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol

2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol (PubChem CID 142608588) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol.

Molecular Properties

Compound Name2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol
PubChem CID142608588
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol
SMILESCC(C)(C)Cn1nc(-c2cc3cc(O)cnc3[nH]2)c2c(N)nc(N)nc21
InChIInChI=1S/C17H20N8O/c1-17(2,3)7-25-15-11(13(18)22-16(19)23-15)12(24-25)10-5-8-4-9(26)6-20-14(8)21-10/h4-6,26H,7H2,1-3H3,(H,20,21)(H4,18,19,22,23)
InChIKeyNEWVTQLNCCVSKD-UHFFFAOYSA-N
XLogP2.29
TPSA144.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The IUPAC name of 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol (CID 142608588) is 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol.
What is the SMILES notation for 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The canonical SMILES for 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol is CC(C)(C)Cn1nc(-c2cc3cc(O)cnc3[nH]2)c2c(N)nc(N)nc21.
What is the InChIKey of 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
The InChIKey is NEWVTQLNCCVSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-17(2,3)7-25-15-11(13(18)22-16(19)23-15)12(24-25)10-5-8-4-9(26)6-20-14(8)21-10/h4-6,26H,7H2,1-3H3,(H,20,21)(H4,18,19,22,23).
What are the key properties of 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol?
2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol has a molecular weight of 352.40 g/mol, XLogP of 2.29, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-diamino-1-(2,2-dimethylpropyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-5-ol is sourced from PubChem (CID 142608588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).