cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate

C46H44F2N8O6 — CID 144837541

About cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate

cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate (PubChem CID 144837541) has the molecular formula C46H44F2N8O6 and a molecular weight of 842.90 g/mol. Its IUPAC name is cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate
• PubChem CID: 144837541
• Molecular Formula: C46H44F2N8O6
• Molecular Weight: 842.90 g/mol
• Exact Mass: 842.34
• IUPAC Name: cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate
• SMILES: Cn1c(=O)n(-c2ccc(/C=C(/NC(=O)c3cc(F)c(NCCc4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCCCC3)cn2)c(=O)c2ccncc21
• InChI: InChI=1S/C46H44F2N8O6/c1-55-40-27-49-17-14-34(40)44(58)56(46(55)60)41-12-9-29(24-51-41)21-39(45(59)62-33-5-3-2-4-6-33)54-43(57)35-22-37(48)38(23-36(35)47)50-18-13-28-7-10-30(11-8-28)32-25-52-42(53-26-32)31-15-19-61-20-16-31/h7-12,14,17,21-27,31,33,50H,2-6,13,15-16,18-20H2,1H3,(H,54,57)/b39-21+
• InChIKey: FYIOKSVZATWAOG-LALXJTNGSA-N
• XLogP: 6.41
• TPSA: 172.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.90
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate?

The IUPAC name of cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate (CID 144837541) is cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate?

The canonical SMILES for cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate is Cn1c(=O)n(-c2ccc(/C=C(/NC(=O)c3cc(F)c(NCCc4ccc(-c5cnc(C6CCOCC6)nc5)cc4)cc3F)C(=O)OC3CCCCC3)cn2)c(=O)c2ccncc21.

What is the InChIKey of cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate?

The InChIKey is FYIOKSVZATWAOG-LALXJTNGSA-N. The full InChI is InChI=1S/C46H44F2N8O6/c1-55-40-27-49-17-14-34(40)44(58)56(46(55)60)41-12-9-29(24-51-41)21-39(45(59)62-33-5-3-2-4-6-33)54-43(57)35-22-37(48)38(23-36(35)47)50-18-13-28-7-10-30(11-8-28)32-25-52-42(53-26-32)31-15-19-61-20-16-31/h7-12,14,17,21-27,31,33,50H,2-6,13,15-16,18-20H2,1H3,(H,54,57)/b39-21+.

What are the key properties of cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate?

cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate has a molecular weight of 842.90 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (E)-2-[[2,5-difluoro-4-[2-[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]ethylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 144837541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).