1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea

C24H31N7O3 — CID 57387417

About 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea

1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea (PubChem CID 57387417) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea
• PubChem CID: 57387417
• Molecular Formula: C24H31N7O3
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.25
• IUPAC Name: 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nc4n(c3n2)CCOC4(C)C)cc1
• InChI: InChI=1S/C24H31N7O3/c1-15(2)25-23(32)26-17-7-5-16(6-8-17)19-28-20(30-9-12-33-13-10-30)18-21(29-19)31-11-14-34-24(3,4)22(31)27-18/h5-8,15H,9-14H2,1-4H3,(H2,25,26,32)
• InChIKey: QHSXGFLBCKXSJA-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea?

The IUPAC name of 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea (CID 57387417) is 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3nc4n(c3n2)CCOC4(C)C)cc1.

What is the InChIKey of 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea?

The InChIKey is QHSXGFLBCKXSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-15(2)25-23(32)26-17-7-5-16(6-8-17)19-28-20(30-9-12-33-13-10-30)18-21(29-19)31-11-14-34-24(3,4)22(31)27-18/h5-8,15H,9-14H2,1-4H3,(H2,25,26,32).

What are the key properties of 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea?

1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea has a molecular weight of 465.56 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6,6-dimethyl-4-morpholin-4-yl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl)phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 57387417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).