N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide

C32H33FN4O7S — CID 58147990

IUPACN-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCOCC2)cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(F)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C32H33FN4O7S/c1-35(45(2,41)42)27-19-25(36-14-16-43-17-15-36)20-37-31(27)34-29(30(32(37)40)44-21-23-6-4-3-5-7-23)28(39)13-12-26(38)18-22-8-10-24(33)11-9-22/h3-11,19-20H,12-18,21H2,1-2H3
InChIKeyRRBHASGIZHDQNG-UHFFFAOYSA-N
MW636.70 g/mol
LogP3.42
Rot. Bonds12

About N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide

N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide (PubChem CID 58147990) has the molecular formula C32H33FN4O7S and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
PubChem CID58147990
Molecular FormulaC32H33FN4O7S
Molecular Weight636.70 g/mol
Exact Mass636.21
IUPAC NameN-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCOCC2)cn2c(=O)c(OCc3ccccc3)c(C(=O)CCC(=O)Cc3ccc(F)cc3)nc12)S(C)(=O)=O
InChIInChI=1S/C32H33FN4O7S/c1-35(45(2,41)42)27-19-25(36-14-16-43-17-15-36)20-37-31(27)34-29(30(32(37)40)44-21-23-6-4-3-5-7-23)28(39)13-12-26(38)18-22-8-10-24(33)11-9-22/h3-11,19-20H,12-18,21H2,1-2H3
InChIKeyRRBHASGIZHDQNG-UHFFFAOYSA-N
XLogP3.42
TPSA127.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.70
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
5-(4-Fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58101117
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxo-1,3-oxazolidin-3-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147974
5-(4-Fluorophenyl)-1-[7-morpholin-4-yl-4-oxo-9-(2-oxopyrrolidin-1-yl)-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58147979
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
5-(3-Chloro-4-fluorophenyl)-1-[9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]pentane-1,4-dione
CID 58148004
5-(4-Fluorophenyl)-1-(7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)pentane-1,4-dione
CID 58148019
1-(9-Bromo-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl)-5-(4-fluorophenyl)pentane-1,4-dione
CID 58148044
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
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
1-[7-(Dimethylamino)-9-(3-methyl-2-oxoimidazolidin-1-yl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-2-yl]-5-(4-fluorophenyl)pentane-1,4-dione
CID 58148077
N-[3-(4-fluorophenyl)-2-oxopropyl]-7-(morpholin-4-ylmethyl)-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 59392902

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The IUPAC name of 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) is N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-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(C(=O)CCC(=O)Cc3ccc(F)cc3)nc12)S(C)(=O)=O.
What is the InChIKey of N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
The InChIKey is RRBHASGIZHDQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O7S/c1-35(45(2,41)42)27-19-25(36-14-16-43-17-15-36)20-37-31(27)34-29(30(32(37)40)44-21-23-6-4-3-5-7-23)28(39)13-12-26(38)18-22-8-10-24(33)11-9-22/h3-11,19-20H,12-18,21H2,1-2H3.
What are the key properties of N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide?
N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide has a molecular weight of 636.70 g/mol, XLogP of 3.42, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-fluorophenyl)-4-oxopentanoyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidin-9-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58147990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).