CA-4948

C21H19N7O3 — CID 118224238

IUPAC6-(6-amino-3-pyridinyl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
SMILESC1COCCN1C2=NC3=C(O2)C=C(C=N3)NC(=O)C4=CC=CC(=N4)C5=CN=C(C=C5)N
InChIInChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29)
InChIKeyRWIMETUXCNDSLE-UHFFFAOYSA-N
MW417.40 g/mol
LogP1.50
Rot. Bonds4

About CA-4948

CA-4948 (PubChem CID 118224238) has the molecular formula C21H19N7O3 and a molecular weight of 417.40 g/mol. Its IUPAC name is 6-(6-amino-3-pyridinyl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide.

Molecular Properties

Compound NameCA-4948
PubChem CID118224238
Molecular FormulaC21H19N7O3
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name6-(6-amino-3-pyridinyl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
SMILESC1COCCN1C2=NC3=C(O2)C=C(C=N3)NC(=O)C4=CC=CC(=N4)C5=CN=C(C=C5)N
InChIInChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29)
InChIKeyRWIMETUXCNDSLE-UHFFFAOYSA-N
XLogP1.50
TPSA132.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity620

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of CA-4948?
The IUPAC name of CA-4948 (CID 118224238) is 6-(6-amino-3-pyridinyl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide.
What is the SMILES notation for CA-4948?
The canonical SMILES for CA-4948 is C1COCCN1C2=NC3=C(O2)C=C(C=N3)NC(=O)C4=CC=CC(=N4)C5=CN=C(C=C5)N.
What is the InChIKey of CA-4948?
The InChIKey is RWIMETUXCNDSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29).
What are the key properties of CA-4948?
CA-4948 has a molecular weight of 417.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CA-4948 is sourced from PubChem (CID 118224238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).