2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

C21H20Cl2N8OS — CID 66801583

IUPAC2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cc(Nc3ncnc4nc(-c5c(Cl)cccc5Cl)sc34)ncn2)CC1
InChIInChI=1S/C21H20Cl2N8OS/c22-13-2-1-3-14(23)17(13)21-29-20-18(33-21)19(26-12-27-20)28-15-10-16(25-11-24-15)31-6-4-30(5-7-31)8-9-32/h1-3,10-12,32H,4-9H2,(H,24,25,26,27,28)
InChIKeyPLTTVNGIPSPGCW-UHFFFAOYSA-N
MW503.42 g/mol
LogP3.71
Rot. Bonds6

About 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 66801583) has the molecular formula C21H20Cl2N8OS and a molecular weight of 503.42 g/mol. Its IUPAC name is 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID66801583
Molecular FormulaC21H20Cl2N8OS
Molecular Weight503.42 g/mol
Exact Mass502.09
IUPAC Name2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2cc(Nc3ncnc4nc(-c5c(Cl)cccc5Cl)sc34)ncn2)CC1
InChIInChI=1S/C21H20Cl2N8OS/c22-13-2-1-3-14(23)17(13)21-29-20-18(33-21)19(26-12-27-20)28-15-10-16(25-11-24-15)31-6-4-30(5-7-31)8-9-32/h1-3,10-12,32H,4-9H2,(H,24,25,26,27,28)
InChIKeyPLTTVNGIPSPGCW-UHFFFAOYSA-N
XLogP3.71
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol
CID 56953484
3,5-dichloro-4-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-7H-purin-8-yl]benzonitrile
CID 67383600
3-chloro-2-[6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-1-yl]benzonitrile
CID 172692999
4-N-[2-(2,6-dichlorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]pyrimidine-4,6-diamine
CID 66807105
2-[4-[6-[[7-(2,6-dichlorophenyl)-5-methyl-1,2,4-benzotriazin-3-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 59837652
2-[4-[5-[[2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]amino]pyrazin-2-yl]piperazin-1-yl]ethanol
CID 67383775
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;methane
CID 24795068
N-bromo-N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
CID 175288627
N-[2,6-di(propan-2-yl)phenyl]-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858173
N-[6-(azetidin-1-yl)pyrimidin-4-yl]-2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 67383622
N-(2,6-diethylphenyl)-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858113
2-[[6-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
CID 21059965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 66801583) is 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2cc(Nc3ncnc4nc(-c5c(Cl)cccc5Cl)sc34)ncn2)CC1.
What is the InChIKey of 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is PLTTVNGIPSPGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N8OS/c22-13-2-1-3-14(23)17(13)21-29-20-18(33-21)19(26-12-27-20)28-15-10-16(25-11-24-15)31-6-4-30(5-7-31)8-9-32/h1-3,10-12,32H,4-9H2,(H,24,25,26,27,28).
What are the key properties of 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 503.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-(2,6-dichlorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 66801583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).