6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C20H15ClFN7OS — CID 50996437

IUPAC6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)cc(Cl)c3)c(=O)n12
InChIInChI=1S/C20H15ClFN7OS/c1-9-6-31-20-28-15(10(2)27-18-16-17(24-7-23-16)25-8-26-18)14(19(30)29(9)20)11-3-12(21)5-13(22)4-11/h3-8,10H,1-2H3,(H2,23,24,25,26,27)
InChIKeyGJFZKSMQEXSPST-UHFFFAOYSA-N
MW455.91 g/mol
LogP4.36
Rot. Bonds4

About 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 50996437) has the molecular formula C20H15ClFN7OS and a molecular weight of 455.91 g/mol. Its IUPAC name is 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID50996437
Molecular FormulaC20H15ClFN7OS
Molecular Weight455.91 g/mol
Exact Mass455.07
IUPAC Name6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)cc(Cl)c3)c(=O)n12
InChIInChI=1S/C20H15ClFN7OS/c1-9-6-31-20-28-15(10(2)27-18-16-17(24-7-23-16)25-8-26-18)14(19(30)29(9)20)11-3-12(21)5-13(22)4-11/h3-8,10H,1-2H3,(H2,23,24,25,26,27)
InChIKeyGJFZKSMQEXSPST-UHFFFAOYSA-N
XLogP4.36
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50996436
7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
CID 66855796
6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66863154
6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 139538639
7-(1-aminoethyl)-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58111450
CID 158080179
CID 158080179
N-[1-[5-chloro-2-(3,5-difluorophenyl)-3-(2,6-difluoro-4-pyridinyl)phenyl]ethyl]-7H-purin-6-amine
CID 67969248
N-[1-[2-(3-chloro-5-fluorophenyl)-8-fluoroquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76599383
3-(2-chlorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 66864220
3-(2-fluorophenyl)-6-methyl-2-[1-(7H-purin-6-ylamino)ethyl]pyrido[1,2-a]pyrimidin-4-one;2,2,2-trifluoroacetic acid
CID 66864717
6-(3-fluorophenyl)-7-[(1S)-1-hydrazinylethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167431851
2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 50996437) is 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(C(C)Nc3ncnc4nc[nH]c34)c(-c3cc(F)cc(Cl)c3)c(=O)n12.
What is the InChIKey of 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is GJFZKSMQEXSPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN7OS/c1-9-6-31-20-28-15(10(2)27-18-16-17(24-7-23-16)25-8-26-18)14(19(30)29(9)20)11-3-12(21)5-13(22)4-11/h3-8,10H,1-2H3,(H2,23,24,25,26,27).
What are the key properties of 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 455.91 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 50996437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).