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

C25H27FN6O3S2 — CID 135859910

IUPAC2-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
SMILESCN1CCN(Cc2cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)c(C(=O)N(C)C)c5)s4)nc3s2)CC1
InChIInChI=1S/C25H27FN6O3S2/c1-29(2)23(34)18-11-15(4-5-19(18)26)10-16-12-27-22(36-16)20-21(33)24(35)32-14-17(37-25(32)28-20)13-31-8-6-30(3)7-9-31/h4-5,11-12,14,33H,6-10,13H2,1-3H3
InChIKeyWWEDDLFFGHFFSV-UHFFFAOYSA-N
MW542.66 g/mol
LogP2.76
Rot. Bonds6

About 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

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 (PubChem CID 135859910) has the molecular formula C25H27FN6O3S2 and a molecular weight of 542.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135859910
Molecular FormulaC25H27FN6O3S2
Molecular Weight542.66 g/mol
Exact Mass542.16
IUPAC Name2-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
SMILESCN1CCN(Cc2cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)c(C(=O)N(C)C)c5)s4)nc3s2)CC1
InChIInChI=1S/C25H27FN6O3S2/c1-29(2)23(34)18-11-15(4-5-19(18)26)10-16-12-27-22(36-16)20-21(33)24(35)32-14-17(37-25(32)28-20)13-31-8-6-30(3)7-9-31/h4-5,11-12,14,33H,6-10,13H2,1-3H3
InChIKeyWWEDDLFFGHFFSV-UHFFFAOYSA-N
XLogP2.76
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(Cc2cn3c(=O)c(O)c(-c4ncc(Cc5ccc(F)c(C(=O)N(C)C)c5)s4)nc3s2)CC1.
What is the InChIKey of 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?
The InChIKey is WWEDDLFFGHFFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3S2/c1-29(2)23(34)18-11-15(4-5-19(18)26)10-16-12-27-22(36-16)20-21(33)24(35)32-14-17(37-25(32)28-20)13-31-8-6-30(3)7-9-31/h4-5,11-12,14,33H,6-10,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 542.66 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135859910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).