N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C30H34F3N7O4 — CID 59711834

About N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711834) has the molecular formula C30H34F3N7O4 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59711834
• Molecular Formula: C30H34F3N7O4
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.26
• IUPAC Name: N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NCCCN3CCOCC3)nc21
• InChI: InChI=1S/C30H34F3N7O4/c1-3-39-26-21(18-35-28(37-26)34-8-5-9-38-10-12-44-13-11-38)19-40(29(39)42)24-15-23(16-25(17-24)43-2)36-27(41)20-6-4-7-22(14-20)30(31,32)33/h4,6-7,14-18H,3,5,8-13,19H2,1-2H3,(H,36,41)(H,34,35,37)
• InChIKey: GTWOQFQJHYDABJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711834) is N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NCCCN3CCOCC3)nc21.

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

The InChIKey is GTWOQFQJHYDABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O4/c1-3-39-26-21(18-35-28(37-26)34-8-5-9-38-10-12-44-13-11-38)19-40(29(39)42)24-15-23(16-25(17-24)43-2)36-27(41)20-6-4-7-22(14-20)30(31,32)33/h4,6-7,14-18H,3,5,8-13,19H2,1-2H3,(H,36,41)(H,34,35,37).

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

N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 613.64 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-ethyl-7-(3-morpholin-4-ylpropylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).