N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide

C21H21N7O3 — CID 127045058

IUPACN-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1
InChIInChI=1S/C21H21N7O3/c1-21(2,3)16-8-17(27-31-16)26-20(29)28-7-6-13-15(28)4-5-18(25-13)30-19-12-9-22-10-14(12)23-11-24-19/h4-8,11,22H,9-10H2,1-3H3,(H,26,27,29)
InChIKeyOGVPTEYDEAYDGG-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.59
Rot. Bonds3

About N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide (PubChem CID 127045058) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide
PubChem CID127045058
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1
InChIInChI=1S/C21H21N7O3/c1-21(2,3)16-8-17(27-31-16)26-20(29)28-7-6-13-15(28)4-5-18(25-13)30-19-12-9-22-10-14(12)23-11-24-19/h4-8,11,22H,9-10H2,1-3H3,(H,26,27,29)
InChIKeyOGVPTEYDEAYDGG-UHFFFAOYSA-N
XLogP3.59
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide?
The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide (CID 127045058) is N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide is CC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1.
What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide?
The InChIKey is OGVPTEYDEAYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-21(2,3)16-8-17(27-31-16)26-20(29)28-7-6-13-15(28)4-5-18(25-13)30-19-12-9-22-10-14(12)23-11-24-19/h4-8,11,22H,9-10H2,1-3H3,(H,26,27,29).
What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide?
N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide has a molecular weight of 419.45 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-5-(6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yloxy)pyrrolo[3,2-b]pyridine-1-carboxamide is sourced from PubChem (CID 127045058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).