5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

C49H49N19O4 — CID 158111687

About 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 158111687) has the molecular formula C49H49N19O4 and a molecular weight of 968.06 g/mol. Its IUPAC name is 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

• Compound Name: 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
• PubChem CID: 158111687
• Molecular Formula: C49H49N19O4
• Molecular Weight: 968.06 g/mol
• Exact Mass: 967.42
• IUPAC Name: 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
• SMILES: CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nccc21.CC(C)n1nc2ncnc(N)c2c1-c1ccc2oc(N)nc2c1.Nc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1
• InChI: InChI=1S/C18H18N6O2.C16H16N6O.C15H15N7O/c19-16-15-12(10-1-2-14-13(7-10)23-18(20)26-14)8-24(17(15)22-9-21-16)11-3-5-25-6-4-11;1-8(2)22-11-5-6-19-15(17)13(11)14(21-22)9-3-4-12-10(7-9)20-16(18)23-12;1-7(2)22-12(11-13(16)18-6-19-14(11)21-22)8-3-4-10-9(5-8)20-15(17)23-10/h1-2,7-9,11H,3-6H2,(H2,20,23)(H2,19,21,22);3-8H,1-2H3,(H2,17,19)(H2,18,20);3-7H,1-2H3,(H2,17,20)(H2,16,18,19,21)
• InChIKey: FQNADGSSWBYJLM-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 348.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	968.06
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?

The IUPAC name of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (CID 158111687) is 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.

What is the SMILES notation for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?

The canonical SMILES for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)nccc21.CC(C)n1nc2ncnc(N)c2c1-c1ccc2oc(N)nc2c1.Nc1nc2cc(-c3cn(C4CCOCC4)c4ncnc(N)c34)ccc2o1.

What is the InChIKey of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?

The InChIKey is FQNADGSSWBYJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2.C16H16N6O.C15H15N7O/c19-16-15-12(10-1-2-14-13(7-10)23-18(20)26-14)8-24(17(15)22-9-21-16)11-3-5-25-6-4-11;1-8(2)22-11-5-6-19-15(17)13(11)14(21-22)9-3-4-12-10(7-9)20-16(18)23-12;1-7(2)22-12(11-13(16)18-6-19-14(11)21-22)8-3-4-10-9(5-8)20-15(17)23-10/h1-2,7-9,11H,3-6H2,(H2,20,23)(H2,19,21,22);3-8H,1-2H3,(H2,17,19)(H2,18,20);3-7H,1-2H3,(H2,17,20)(H2,16,18,19,21).

What are the key properties of 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?

5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 968.06 g/mol, XLogP of 8.12, 6 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-benzoxazol-2-amine;5-(4-amino-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)-1,3-benzoxazol-2-amine;5-(4-amino-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 158111687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).