N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide

C32H32FN5O5S — CID 58148049

IUPACN-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCOCC2)cn2c(=O)c(OCc3ccccc3)c(C3=NC=C(Cc4ccc(F)cc4)C3)nc12)S(C)(=O)=O
InChIInChI=1S/C32H32FN5O5S/c1-36(44(2,40)41)28-18-26(37-12-14-42-15-13-37)20-38-31(28)35-29(30(32(38)39)43-21-23-6-4-3-5-7-23)27-17-24(19-34-27)16-22-8-10-25(33)11-9-22/h3-11,18-20H,12-17,21H2,1-2H3
InChIKeyXCGOYEGLJYXDIX-UHFFFAOYSA-N
MW617.70 g/mol
LogP3.96
Rot. Bonds9

About N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide

N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide (PubChem CID 58148049) has the molecular formula C32H32FN5O5S and a molecular weight of 617.70 g/mol. Its IUPAC name is N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
PubChem CID58148049
Molecular FormulaC32H32FN5O5S
Molecular Weight617.70 g/mol
Exact Mass617.21
IUPAC NameN-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCOCC2)cn2c(=O)c(OCc3ccccc3)c(C3=NC=C(Cc4ccc(F)cc4)C3)nc12)S(C)(=O)=O
InChIInChI=1S/C32H32FN5O5S/c1-36(44(2,40)41)28-18-26(37-12-14-42-15-13-37)20-38-31(28)35-29(30(32(38)39)43-21-23-6-4-3-5-7-23)27-17-24(19-34-27)16-22-8-10-25(33)11-9-22/h3-11,18-20H,12-17,21H2,1-2H3
InChIKeyXCGOYEGLJYXDIX-UHFFFAOYSA-N
XLogP3.96
TPSA105.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.70
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

7-(1,1-Dioxo-1,2-thiazolidin-2-yl)-2-[3-(4-fluorophenyl)propanoyl]-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58100959
[2-[4-[(4-Fluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl] methanesulfonate
CID 58101045
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58147980
N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
CID 58147990
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
3-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazolidin-2-one
CID 58148018
7-(dimethylamino)-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148026
9-bromo-2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148034
5-(4-Fluorophenyl)-1-[9-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58148046
2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-9-(2-oxopyrrolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148048
2-[4-[(3,4-difluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148073
2-[4-[(3-chloro-4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-yl-3-phenylmethoxypyrido[1,2-a]pyrimidin-4-one
CID 58148074

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide (CID 58148049) is N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide is CN(c1cc(N2CCOCC2)cn2c(=O)c(OCc3ccccc3)c(C3=NC=C(Cc4ccc(F)cc4)C3)nc12)S(C)(=O)=O.
What is the InChIKey of N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The InChIKey is XCGOYEGLJYXDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN5O5S/c1-36(44(2,40)41)28-18-26(37-12-14-42-15-13-37)20-38-31(28)35-29(30(32(38)39)43-21-23-6-4-3-5-7-23)27-17-24(19-34-27)16-22-8-10-25(33)11-9-22/h3-11,18-20H,12-17,21H2,1-2H3.
What are the key properties of N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide has a molecular weight of 617.70 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-fluorophenyl)methyl]-3H-pyrrol-2-yl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58148049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).