3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea

C62H74N16O4 — CID 91228601

About 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea

3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea (PubChem CID 91228601) has the molecular formula C62H74N16O4 and a molecular weight of 1107.38 g/mol. Its IUPAC name is 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea.

Molecular Properties

• Compound Name: 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea
• PubChem CID: 91228601
• Molecular Formula: C62H74N16O4
• Molecular Weight: 1107.38 g/mol
• Exact Mass: 1106.61
• IUPAC Name: 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea
• SMILES: CCCN(C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1)N(CCC)C(=O)Nc1ccc(-c2c(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)cnn2CC)cc1
• InChI: InChI=1S/C62H74N16O4/c1-5-29-77(61(79)68-49-19-15-47(16-20-49)57-54(44-75(7-3)72-57)56-24-28-64-60(71-56)67-52-14-10-12-46(42-52)26-32-74-35-39-82-40-36-74)78(30-6-2)62(80)69-50-21-17-48(18-22-50)58-53(43-65-76(58)8-4)55-23-27-63-59(70-55)66-51-13-9-11-45(41-51)25-31-73-33-37-81-38-34-73/h9-24,27-28,41-44H,5-8,25-26,29-40H2,1-4H3,(H,68,79)(H,69,80)(H,63,66,70)(H,64,67,71)
• InChIKey: SHRAGLSKGLHQQW-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 200.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.38
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea?

The IUPAC name of 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea (CID 91228601) is 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea.

What is the SMILES notation for 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea?

The canonical SMILES for 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea is CCCN(C(=O)Nc1ccc(-c2nn(CC)cc2-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)cc1)N(CCC)C(=O)Nc1ccc(-c2c(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)cnn2CC)cc1.

What is the InChIKey of 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea?

The InChIKey is SHRAGLSKGLHQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N16O4/c1-5-29-77(61(79)68-49-19-15-47(16-20-49)57-54(44-75(7-3)72-57)56-24-28-64-60(71-56)67-52-14-10-12-46(42-52)26-32-74-35-39-82-40-36-74)78(30-6-2)62(80)69-50-21-17-48(18-22-50)58-53(43-65-76(58)8-4)55-23-27-63-59(70-55)66-51-13-9-11-45(41-51)25-31-73-33-37-81-38-34-73/h9-24,27-28,41-44H,5-8,25-26,29-40H2,1-4H3,(H,68,79)(H,69,80)(H,63,66,70)(H,64,67,71).

What are the key properties of 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea?

3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea has a molecular weight of 1107.38 g/mol, XLogP of 10.71, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-3-yl]phenyl]-1-[[4-[1-ethyl-4-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]pyrazol-5-yl]phenyl]carbamoyl-propylamino]-1-propylurea is sourced from PubChem (CID 91228601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).