N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C30H34F3N7O3 — CID 68804864

About N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68804864) has the molecular formula C30H34F3N7O3 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 68804864
• Molecular Formula: C30H34F3N7O3
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.27
• IUPAC Name: N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
• SMILES: CCc1c2cnc(NCCCN(CC)CC)nc2nc(=O)n1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1
• InChI: InChI=1S/C30H34F3N7O3/c1-5-25-24-18-35-28(34-12-9-13-39(6-2)7-3)37-26(24)38-29(42)40(25)22-15-21(16-23(17-22)43-4)36-27(41)19-10-8-11-20(14-19)30(31,32)33/h8,10-11,14-18H,5-7,9,12-13H2,1-4H3,(H,36,41)(H,34,37,38,42)
• InChIKey: ZVQVZFBGXKCREO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	5.16
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-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 68804864) is N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCc1c2cnc(NCCCN(CC)CC)nc2nc(=O)n1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)cc(OC)c1.

What is the InChIKey of N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZVQVZFBGXKCREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O3/c1-5-25-24-18-35-28(34-12-9-13-39(6-2)7-3)37-26(24)38-29(42)40(25)22-15-21(16-23(17-22)43-4)36-27(41)19-10-8-11-20(14-19)30(31,32)33/h8,10-11,14-18H,5-7,9,12-13H2,1-4H3,(H,36,41)(H,34,37,38,42).

What are the key properties of N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 597.64 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68804864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).