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

C21H21N5OS — CID 59646430

IUPAC1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(C(C)O)cc3)ncnc2s1
InChIInChI=1S/C21H21N5OS/c1-12-5-4-6-13(2)17(12)25-21-26-18-19(22-11-23-20(18)28-21)24-16-9-7-15(8-10-16)14(3)27/h4-11,14,27H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyLJVGCRVDOIWTSA-UHFFFAOYSA-N
MW391.50 g/mol
LogP5.24
Rot. Bonds5

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

1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol (PubChem CID 59646430) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
PubChem CID59646430
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol
SMILESCc1cccc(C)c1Nc1nc2c(Nc3ccc(C(C)O)cc3)ncnc2s1
InChIInChI=1S/C21H21N5OS/c1-12-5-4-6-13(2)17(12)25-21-26-18-19(22-11-23-20(18)28-21)24-16-9-7-15(8-10-16)14(3)27/h4-11,14,27H,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyLJVGCRVDOIWTSA-UHFFFAOYSA-N
XLogP5.24
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The IUPAC name of 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol (CID 59646430) is 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The canonical SMILES for 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol is Cc1cccc(C)c1Nc1nc2c(Nc3ccc(C(C)O)cc3)ncnc2s1.
What is the InChIKey of 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol?
The InChIKey is LJVGCRVDOIWTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-12-5-4-6-13(2)17(12)25-21-26-18-19(22-11-23-20(18)28-21)24-16-9-7-15(8-10-16)14(3)27/h4-11,14,27H,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol?
1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol has a molecular weight of 391.50 g/mol, XLogP of 5.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2,6-dimethylanilino)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]phenyl]ethanol is sourced from PubChem (CID 59646430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).