2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C72H61F8N13O11 — CID 161421891

About 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 161421891) has the molecular formula C72H61F8N13O11 and a molecular weight of 1436.34 g/mol. Its IUPAC name is 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

• Compound Name: 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• PubChem CID: 161421891
• Molecular Formula: C72H61F8N13O11
• Molecular Weight: 1436.34 g/mol
• Exact Mass: 1435.45
• IUPAC Name: 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
• SMILES: CC(=O)C(Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOCC2C(F)(F)F)cc1F.Cc1cc(N2CCOCC2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccccc1
• InChI: InChI=1S/C39H32F4N6O6.C33H29F4N7O5/c1-22-17-24(48-15-16-54-21-32(48)39(41,42)43)19-28(40)33(22)35(50)46-29(37(52)55-25-7-4-3-5-8-25)18-23-10-11-30(34-26(23)9-6-13-45-34)49-36(51)27-12-14-44-20-31(27)47(2)38(49)53;1-17-11-20(43-9-10-49-15-26(43)33(35,36)37)13-23(34)27(17)30(46)41-24(18(2)45)12-19-6-7-25(28-21(19)5-4-8-39-28)44-31(47)22-14-38-16-40-29(22)42(3)32(44)48/h3-14,17,19-20,29,32H,15-16,18,21H2,1-2H3,(H,46,50);4-8,11,13-14,16,24,26H,9-10,12,15H2,1-3H3,(H,41,46)
• InChIKey: VWVMPLMVPWDTDT-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 278.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1436.34
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The IUPAC name of 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 161421891) is 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

What is the SMILES notation for 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The canonical SMILES for 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is CC(=O)C(Cc1ccc(-n2c(=O)c3cncnc3n(C)c2=O)c2ncccc12)NC(=O)c1c(C)cc(N2CCOCC2C(F)(F)F)cc1F.Cc1cc(N2CCOCC2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccccc1.

What is the InChIKey of 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

The InChIKey is VWVMPLMVPWDTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32F4N6O6.C33H29F4N7O5/c1-22-17-24(48-15-16-54-21-32(48)39(41,42)43)19-28(40)33(22)35(50)46-29(37(52)55-25-7-4-3-5-8-25)18-23-10-11-30(34-26(23)9-6-13-45-34)49-36(51)27-12-14-44-20-31(27)47(2)38(49)53;1-17-11-20(43-9-10-49-15-26(43)33(35,36)37)13-23(34)27(17)30(46)41-24(18(2)45)12-19-6-7-25(28-21(19)5-4-8-39-28)44-31(47)22-14-38-16-40-29(22)42(3)32(44)48/h3-14,17,19-20,29,32H,15-16,18,21H2,1-2H3,(H,46,50);4-8,11,13-14,16,24,26H,9-10,12,15H2,1-3H3,(H,41,46).

What are the key properties of 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?

2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 1436.34 g/mol, XLogP of 7.97, 15 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-6-methyl-N-[1-[8-(1-methyl-2,4-dioxopyrimido[4,5-d]pyrimidin-3-yl)quinolin-5-yl]-3-oxobutan-2-yl]-4-[3-(trifluoromethyl)morpholin-4-yl]benzamide;phenyl 2-[[2-fluoro-6-methyl-4-[3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 161421891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).