1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea

C54H64N14O8 — CID 144812751

About 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea

1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea (PubChem CID 144812751) has the molecular formula C54H64N14O8 and a molecular weight of 1037.20 g/mol. Its IUPAC name is 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 144812751
• Molecular Formula: C54H64N14O8
• Molecular Weight: 1037.20 g/mol
• Exact Mass: 1036.50
• IUPAC Name: 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea
• SMILES: CC(C)(CCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc4nc(OCCCN5CCOCC5)ccn4n3)cc2)no1)c1cc(NC(=O)Nc2ccc(-c3cn4cnc(OCCCN5CCOCC5)cc4n3)cc2)no1
• InChI: InChI=1S/C54H64N14O8/c1-53(2,43-32-45(63-75-43)59-51(69)56-39-11-7-37(8-12-39)41-31-48-61-49(15-20-68(48)62-41)73-25-5-18-65-21-27-71-28-22-65)16-17-54(3,4)44-33-46(64-76-44)60-52(70)57-40-13-9-38(10-14-40)42-35-67-36-55-50(34-47(67)58-42)74-26-6-19-66-23-29-72-30-24-66/h7-15,20,31-36H,5-6,16-19,21-30H2,1-4H3,(H2,56,59,63,69)(H2,57,60,64,70)
• InChIKey: QXMTYNOOLIFXTQ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 238.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.20
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea (CID 144812751) is 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea is CC(C)(CCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc4nc(OCCCN5CCOCC5)ccn4n3)cc2)no1)c1cc(NC(=O)Nc2ccc(-c3cn4cnc(OCCCN5CCOCC5)cc4n3)cc2)no1.

What is the InChIKey of 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea?

The InChIKey is QXMTYNOOLIFXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H64N14O8/c1-53(2,43-32-45(63-75-43)59-51(69)56-39-11-7-37(8-12-39)41-31-48-61-49(15-20-68(48)62-41)73-25-5-18-65-21-27-71-28-22-65)16-17-54(3,4)44-33-46(64-76-44)60-52(70)57-40-13-9-38(10-14-40)42-35-67-36-55-50(34-47(67)58-42)74-26-6-19-66-23-29-72-30-24-66/h7-15,20,31-36H,5-6,16-19,21-30H2,1-4H3,(H2,56,59,63,69)(H2,57,60,64,70).

What are the key properties of 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea?

1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea has a molecular weight of 1037.20 g/mol, XLogP of 8.61, 21 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2,5-dimethyl-5-[3-[[4-[7-(3-morpholin-4-ylpropoxy)imidazo[1,2-c]pyrimidin-2-yl]phenyl]carbamoylamino]-1,2-oxazol-5-yl]hexan-2-yl]-1,2-oxazol-3-yl]-3-[4-[5-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 144812751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).