1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea

C39H47N9O3 — CID 122496465

About 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea

1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea (PubChem CID 122496465) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea
• PubChem CID: 122496465
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea
• SMILES: CN(C)CCN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4onc(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)cc1
• InChI: InChI=1S/C39H47N9O3/c1-45(2)21-22-46(3)33-15-13-32(14-16-33)41-39(49)40-31-11-9-30(10-12-31)37-42-35-34(44-51-36(35)38(43-37)48-23-25-50-26-24-48)29-17-19-47(20-18-29)27-28-7-5-4-6-8-28/h4-16,29H,17-27H2,1-3H3,(H2,40,41,49)
• InChIKey: SMWSHRJJZFRKAT-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 115.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea?

The IUPAC name of 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea (CID 122496465) is 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea.

What is the SMILES notation for 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea?

The canonical SMILES for 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea is CN(C)CCN(C)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4onc(C5CCN(Cc6ccccc6)CC5)c4n3)cc2)cc1.

What is the InChIKey of 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea?

The InChIKey is SMWSHRJJZFRKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9O3/c1-45(2)21-22-46(3)33-15-13-32(14-16-33)41-39(49)40-31-11-9-30(10-12-31)37-42-35-34(44-51-36(35)38(43-37)48-23-25-50-26-24-48)29-17-19-47(20-18-29)27-28-7-5-4-6-8-28/h4-16,29H,17-27H2,1-3H3,(H2,40,41,49).

What are the key properties of 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea?

1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea has a molecular weight of 689.87 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(1-benzylpiperidin-4-yl)-7-morpholin-4-yl-[1,2]oxazolo[4,5-d]pyrimidin-5-yl]phenyl]-3-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]urea is sourced from PubChem (CID 122496465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).