1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone

C26H26ClFN6O2S — CID 46916759

IUPAC1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C26H26ClFN6O2S/c27-18-5-9-20(10-6-18)36-16-22(35)33-12-1-13-34(15-14-33)24-23-25(32-26(29)31-24)37-21(30-23)11-4-17-2-7-19(28)8-3-17/h2-3,5-10H,1,4,11-16H2,(H2,29,31,32)
InChIKeyLAPVDJYQYXEPJA-UHFFFAOYSA-N
MW541.05 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46916759) has the molecular formula C26H26ClFN6O2S and a molecular weight of 541.05 g/mol. Its IUPAC name is 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID46916759
Molecular FormulaC26H26ClFN6O2S
Molecular Weight541.05 g/mol
Exact Mass540.15
IUPAC Name1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C26H26ClFN6O2S/c27-18-5-9-20(10-6-18)36-16-22(35)33-12-1-13-34(15-14-33)24-23-25(32-26(29)31-24)37-21(30-23)11-4-17-2-7-19(28)8-3-17/h2-3,5-10H,1,4,11-16H2,(H2,29,31,32)
InChIKeyLAPVDJYQYXEPJA-UHFFFAOYSA-N
XLogP4.36
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone with MolForge

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Related Compounds

4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 66802262
[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46916757
1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 66758804
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 66758792
4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 66759330
(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid
CID 66802078
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[4-[2-amino-6-[4-(aminomethyl)phenyl]pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647869
1-[4-[2-amino-6-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46916759) is 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1.
What is the InChIKey of 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is LAPVDJYQYXEPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O2S/c27-18-5-9-20(10-6-18)36-16-22(35)33-12-1-13-34(15-14-33)24-23-25(32-26(29)31-24)37-21(30-23)11-4-17-2-7-19(28)8-3-17/h2-3,5-10H,1,4,11-16H2,(H2,29,31,32).
What are the key properties of 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 541.05 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 46916759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).