2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

C33H33FN6O5S — CID 58148000

About 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one

2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (PubChem CID 58148000) has the molecular formula C33H33FN6O5S and a molecular weight of 644.73 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 58148000
• Molecular Formula: C33H33FN6O5S
• Molecular Weight: 644.73 g/mol
• Exact Mass: 644.22
• IUPAC Name: 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
• SMILES: CN1CCN(c2cc(N3CCOCC3)cn3c(=O)c(OCc4ccccc4)c(C4=NC=C(Cc5ccc(F)cc5)C4)nc23)S1(=O)=O
• InChI: InChI=1S/C33H33FN6O5S/c1-37-11-12-40(46(37,42)43)29-19-27(38-13-15-44-16-14-38)21-39-32(29)36-30(31(33(39)41)45-22-24-5-3-2-4-6-24)28-18-25(20-35-28)17-23-7-9-26(34)10-8-23/h2-10,19-21H,11-18,22H2,1H3
• InChIKey: BOSPLKICEUPVLB-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 109.05 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.73
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one (CID 58148000) is 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is CN1CCN(c2cc(N3CCOCC3)cn3c(=O)c(OCc4ccccc4)c(C4=NC=C(Cc5ccc(F)cc5)C4)nc23)S1(=O)=O.

What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

The InChIKey is BOSPLKICEUPVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN6O5S/c1-37-11-12-40(46(37,42)43)29-19-27(38-13-15-44-16-14-38)21-39-32(29)36-30(31(33(39)41)45-22-24-5-3-2-4-6-24)28-18-25(20-35-28)17-23-7-9-26(34)10-8-23/h2-10,19-21H,11-18,22H2,1H3.

What are the key properties of 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one?

2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one has a molecular weight of 644.73 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58148000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).