[5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

C62H68N16O13 — CID 165017402

About [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone

[5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (PubChem CID 165017402) has the molecular formula C62H68N16O13 and a molecular weight of 1245.32 g/mol. Its IUPAC name is [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• PubChem CID: 165017402
• Molecular Formula: C62H68N16O13
• Molecular Weight: 1245.32 g/mol
• Exact Mass: 1244.52
• IUPAC Name: [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone
• SMILES: CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ccc12.CCc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ccc12.CCc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ncc12
• InChI: InChI=1S/C21H23N5O5.C21H23N5O4.C20H22N6O4/c1-2-29-19-14-5-6-22-18(14)24-21(25-19)23-15-4-3-13(16-17(15)31-12-11-30-16)20(27)26-7-9-28-10-8-26;1-2-15-13-5-6-22-19(13)25-21(23-15)24-16-4-3-14(17-18(16)30-12-11-29-17)20(27)26-7-9-28-10-8-26;1-2-14-13-11-21-25-18(13)24-20(22-14)23-15-4-3-12(16-17(15)30-10-9-29-16)19(27)26-5-7-28-8-6-26/h3-6H,2,7-12H2,1H3,(H2,22,23,24,25);3-6H,2,7-12H2,1H3,(H2,22,23,24,25);3-4,11H,2,5-10H2,1H3,(H2,21,22,23,24,25)
• InChIKey: KQGBUVIUDDFMQG-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 326.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.32
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

The IUPAC name of [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone (CID 165017402) is [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ccc12.CCc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ccc12.CCc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)nc2[nH]ncc12.

What is the InChIKey of [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

The InChIKey is KQGBUVIUDDFMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5.C21H23N5O4.C20H22N6O4/c1-2-29-19-14-5-6-22-18(14)24-21(25-19)23-15-4-3-13(16-17(15)31-12-11-30-16)20(27)26-7-9-28-10-8-26;1-2-15-13-5-6-22-19(13)25-21(23-15)24-16-4-3-14(17-18(16)30-12-11-29-17)20(27)26-7-9-28-10-8-26;1-2-14-13-11-21-25-18(13)24-20(22-14)23-15-4-3-12(16-17(15)30-10-9-29-16)19(27)26-5-7-28-8-6-26/h3-6H,2,7-12H2,1H3,(H2,22,23,24,25);3-6H,2,7-12H2,1H3,(H2,22,23,24,25);3-4,11H,2,5-10H2,1H3,(H2,21,22,23,24,25).

What are the key properties of [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone?

[5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone has a molecular weight of 1245.32 g/mol, XLogP of 6.75, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(4-ethoxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone;[5-[(4-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-2,3-dihydro-1,4-benzodioxin-8-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 165017402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).