2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one

C40H30F2N8O6 — CID 123173736

About 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one

2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 123173736) has the molecular formula C40H30F2N8O6 and a molecular weight of 756.73 g/mol. Its IUPAC name is 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 123173736
• Molecular Formula: C40H30F2N8O6
• Molecular Weight: 756.73 g/mol
• Exact Mass: 756.23
• IUPAC Name: 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one
• SMILES: COc1cccn2c(=O)c(CO)c(Nc3ccc4nc(-c5ccc(C(O)c6c(Nc7ccc(F)c(F)c7)nc7c(OC)cccn7c6=O)cc5)cnc4c3)nc12
• InChI: InChI=1S/C40H30F2N8O6/c1-55-31-5-3-15-49-37(31)47-35(25(20-51)39(49)53)44-24-12-14-28-29(18-24)43-19-30(46-28)21-7-9-22(10-8-21)34(52)33-36(45-23-11-13-26(41)27(42)17-23)48-38-32(56-2)6-4-16-50(38)40(33)54/h3-19,34,44-45,51-52H,20H2,1-2H3
• InChIKey: LVJXQQMMAMFADJ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 177.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one (CID 123173736) is 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one is COc1cccn2c(=O)c(CO)c(Nc3ccc4nc(-c5ccc(C(O)c6c(Nc7ccc(F)c(F)c7)nc7c(OC)cccn7c6=O)cc5)cnc4c3)nc12.

What is the InChIKey of 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?

The InChIKey is LVJXQQMMAMFADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N8O6/c1-55-31-5-3-15-49-37(31)47-35(25(20-51)39(49)53)44-24-12-14-28-29(18-24)43-19-30(46-28)21-7-9-22(10-8-21)34(52)33-36(45-23-11-13-26(41)27(42)17-23)48-38-32(56-2)6-4-16-50(38)40(33)54/h3-19,34,44-45,51-52H,20H2,1-2H3.

What are the key properties of 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one?

2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 756.73 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[[2-(3,4-difluoroanilino)-9-methoxy-4-oxopyrido[1,2-a]pyrimidin-3-yl]-hydroxymethyl]phenyl]quinoxalin-6-yl]amino]-3-(hydroxymethyl)-9-methoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123173736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).