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

C33H37F3N8O5 — CID 11445341

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

N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 11445341) has the molecular formula C33H37F3N8O5 and a molecular weight of 682.70 g/mol. Its IUPAC name is N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 11445341
• Molecular Formula: C33H37F3N8O5
• Molecular Weight: 682.70 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: COc1cc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc(N2Cc3cnc(NCCCN4CCCC4=O)nc3N(C)C2=O)c1
• InChI: InChI=1S/C33H37F3N8O5/c1-41-29-22(19-38-31(40-29)37-6-4-8-43-7-3-5-28(43)45)20-44(32(41)47)26-16-24(17-27(18-26)48-2)39-30(46)21-13-23(33(34,35)36)15-25(14-21)42-9-11-49-12-10-42/h13-19H,3-12,20H2,1-2H3,(H,39,46)(H,37,38,40)
• InChIKey: XPWGVEFISLOLKC-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 132.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.70
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 11445341) is N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is COc1cc(NC(=O)c2cc(N3CCOCC3)cc(C(F)(F)F)c2)cc(N2Cc3cnc(NCCCN4CCCC4=O)nc3N(C)C2=O)c1.

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

The InChIKey is XPWGVEFISLOLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N8O5/c1-41-29-22(19-38-31(40-29)37-6-4-8-43-7-3-5-28(43)45)20-44(32(41)47)26-16-24(17-27(18-26)48-2)39-30(46)21-13-23(33(34,35)36)15-25(14-21)42-9-11-49-12-10-42/h13-19H,3-12,20H2,1-2H3,(H,39,46)(H,37,38,40).

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

N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 682.70 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-5-[1-methyl-2-oxo-7-[3-(2-oxopyrrolidin-1-yl)propylamino]-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11445341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).