2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

C25H23ClFN5O5S — CID 118613304

IUPAC2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(OC4CCN(C)C4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H23ClFN5O5S/c1-31-8-7-18(14-31)37-21-12-28-23-6-3-15(13-32(23)25(21)33)16-9-20(24(36-2)29-11-16)30-38(34,35)22-5-4-17(27)10-19(22)26/h3-6,9-13,18,30H,7-8,14H2,1-2H3
InChIKeySRLZTMBOFOOGBG-UHFFFAOYSA-N
MW560.01 g/mol
LogP3.44
Rot. Bonds7

About 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide

2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 118613304) has the molecular formula C25H23ClFN5O5S and a molecular weight of 560.01 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID118613304
Molecular FormulaC25H23ClFN5O5S
Molecular Weight560.01 g/mol
Exact Mass559.11
IUPAC Name2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3ncc(OC4CCN(C)C4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C25H23ClFN5O5S/c1-31-8-7-18(14-31)37-21-12-28-23-6-3-15(13-32(23)25(21)33)16-9-20(24(36-2)29-11-16)30-38(34,35)22-5-4-17(27)10-19(22)26/h3-6,9-13,18,30H,7-8,14H2,1-2H3
InChIKeySRLZTMBOFOOGBG-UHFFFAOYSA-N
XLogP3.44
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.01
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-chloro-4-fluoro-N-[2-methoxy-5-[3-[2-(4-methylpiperazin-1-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 118613133
2-chloro-N-[5-[3-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 139417865
2-chloro-4-fluoro-N-[5-(3-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 118617169
2-chloro-4-fluoro-N-[5-[3-[2-(methanesulfonamido)ethoxy]-4-oxopyrido[1,2-a]pyrimidin-7-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 118612826
2,4-difluoro-N-[2-methoxy-5-[4-oxo-3-(2-piperidin-4-ylethoxy)pyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 140828753
2-chloro-N-[2-methoxy-5-(3-methyl-4-oxopyrido[1,2-a]pyrimidin-7-yl)-3-pyridinyl]-4-methylbenzenesulfonamide
CID 162193377
2-bromo-4-fluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 118617035
2,4-difluoro-N-[5-(3-iodoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 86718346
2,4-difluoro-N-[2-methoxy-5-[4-oxo-3-(2-oxopropyl)pyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 157394533
N-[5-(3-chloro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-2-(3-methoxypropoxy)-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118616762
7-bromo-3-hydroxypyrido[1,2-a]pyrimidin-4-one;7-bromo-3-(2-methoxyethoxy)pyrido[1,2-a]pyrimidin-4-one;2,4-difluoro-N-[2-methoxy-5-[3-(2-methoxyethoxy)-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide
CID 158486194
N-[5-(3-cyanoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 74763474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide (CID 118613304) is 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3ncc(OC4CCN(C)C4)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is SRLZTMBOFOOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O5S/c1-31-8-7-18(14-31)37-21-12-28-23-6-3-15(13-32(23)25(21)33)16-9-20(24(36-2)29-11-16)30-38(34,35)22-5-4-17(27)10-19(22)26/h3-6,9-13,18,30H,7-8,14H2,1-2H3.
What are the key properties of 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 560.01 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[2-methoxy-5-[3-(1-methylpyrrolidin-3-yl)oxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 118613304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).