N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

C37H39F3N8O5 — CID 59711957

About N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711957) has the molecular formula C37H39F3N8O5 and a molecular weight of 732.76 g/mol. Its IUPAC name is N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59711957
• Molecular Formula: C37H39F3N8O5
• Molecular Weight: 732.76 g/mol
• Exact Mass: 732.30
• IUPAC Name: N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(CCN3CCOCC3)C2=O)c1
• InChI: InChI=1S/C37H39F3N8O5/c1-51-32-21-29(42-34(49)25-3-2-4-27(19-25)37(38,39)40)20-31(22-32)48-24-26-23-41-35(43-28-5-7-30(8-6-28)46-13-17-53-18-14-46)44-33(26)47(36(48)50)10-9-45-11-15-52-16-12-45/h2-8,19-23H,9-18,24H2,1H3,(H,42,49)(H,41,43,44)
• InChIKey: UVAYIAITTDMLJY-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.76
LogP ≤ 5	5.62
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 N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59711957) is N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(CCN3CCOCC3)C2=O)c1.

What is the InChIKey of N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is UVAYIAITTDMLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N8O5/c1-51-32-21-29(42-34(49)25-3-2-4-27(19-25)37(38,39)40)20-31(22-32)48-24-26-23-41-35(43-28-5-7-30(8-6-28)46-13-17-53-18-14-46)44-33(26)47(36(48)50)10-9-45-11-15-52-16-12-45/h2-8,19-23H,9-18,24H2,1H3,(H,42,49)(H,41,43,44).

What are the key properties of N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 732.76 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[7-(4-morpholin-4-ylanilino)-1-(2-morpholin-4-ylethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).