2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide

C25H23BrFN5O4S — CID 135911605

IUPAC2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)ccc1Cc1cnc(-c2nc3c(Br)cc(N4CCOCC4)cn3c(=O)c2O)s1
InChIInChI=1S/C25H23BrFN5O4S/c1-30(2)24(34)18-10-15(27)4-3-14(18)9-17-12-28-23(37-17)20-21(33)25(35)32-13-16(11-19(26)22(32)29-20)31-5-7-36-8-6-31/h3-4,10-13,33H,5-9H2,1-2H3
InChIKeyOFXSFXHGGKDASK-UHFFFAOYSA-N
MW588.46 g/mol
LogP3.55
Rot. Bonds5

About 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide

2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide (PubChem CID 135911605) has the molecular formula C25H23BrFN5O4S and a molecular weight of 588.46 g/mol. Its IUPAC name is 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide
PubChem CID135911605
Molecular FormulaC25H23BrFN5O4S
Molecular Weight588.46 g/mol
Exact Mass587.06
IUPAC Name2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cc(F)ccc1Cc1cnc(-c2nc3c(Br)cc(N4CCOCC4)cn3c(=O)c2O)s1
InChIInChI=1S/C25H23BrFN5O4S/c1-30(2)24(34)18-10-15(27)4-3-14(18)9-17-12-28-23(37-17)20-21(33)25(35)32-13-16(11-19(26)22(32)29-20)31-5-7-36-8-6-31/h3-4,10-13,33H,5-9H2,1-2H3
InChIKeyOFXSFXHGGKDASK-UHFFFAOYSA-N
XLogP3.55
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

5-fluoro-2-[[2-(3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-N-methylbenzamide
CID 135911588
5-fluoro-2-[[2-[6-hydroxy-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)imidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 135911640
7-[5-[[4-fluoro-2-(1,2-thiazolidin-2-ylmethyl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-2-(morpholin-4-ylmethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 143919680
3-[2-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl]-1,3-oxazolidin-2-one
CID 91025152
5-fluoro-2-[[2-[6-hydroxy-5-oxo-1-(2-oxo-2-piperidin-1-ylethyl)imidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-N-methylbenzamide
CID 135911639
2-fluoro-5-[[2-[6-hydroxy-2-[(4-methylpiperazin-1-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-N,N-dimethylbenzamide
CID 135859910
chloromethane;2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-9-(3-methyl-2-oxoimidazolidin-1-yl)-7-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 143919832
9-bromo-N-[3-(4-fluorophenyl)-2-oxopropyl]-7-morpholin-4-yl-4-oxo-3-phenylmethoxypyrido[1,2-a]pyrimidine-2-carboxamide
CID 66953351
4-[9-[ethyl(sulfinato)amino]-2-[5-[(4-fluorophenyl)methyl]-1H-imidazol-2-yl]-3-hydroxy-4-oxopyrido[1,2-a]pyrimidin-7-yl]morpholine
CID 137092081
9-chloro-N-[(4-fluorophenyl)methyl]-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-2-carboxamide
CID 54729447
2-[5-[[2-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1,3-thiazol-2-yl]-3-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-1H-pyrrolo[1,2-a]pyrimidin-4-one
CID 136653224
7-[5-[[4-fluoro-2-(5-methyl-1-oxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-1,3-thiazol-2-yl]-6-hydroxy-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]imidazo[1,2-a]pyrimidin-5-one
CID 143919712

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide (CID 135911605) is 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1cc(F)ccc1Cc1cnc(-c2nc3c(Br)cc(N4CCOCC4)cn3c(=O)c2O)s1.
What is the InChIKey of 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?
The InChIKey is OFXSFXHGGKDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN5O4S/c1-30(2)24(34)18-10-15(27)4-3-14(18)9-17-12-28-23(37-17)20-21(33)25(35)32-13-16(11-19(26)22(32)29-20)31-5-7-36-8-6-31/h3-4,10-13,33H,5-9H2,1-2H3.
What are the key properties of 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide?
2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide has a molecular weight of 588.46 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(9-bromo-3-hydroxy-7-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,3-thiazol-5-yl]methyl]-5-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 135911605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).