3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide

C27H21N7O3S — CID 66551936

IUPAC3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide
SMILESCOc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nc3scnc23)cc1OC
InChIInChI=1S/C27H21N7O3S/c1-36-21-9-7-19(12-22(21)37-2)30-25-23-27(38-14-28-23)33-24(32-25)15-4-3-5-16(10-15)26(35)31-18-6-8-20-17(11-18)13-29-34-20/h3-14H,1-2H3,(H,29,34)(H,31,35)(H,30,32,33)
InChIKeyAIGVKMOSCIHXOK-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.64
Rot. Bonds7

About 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide

3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide (PubChem CID 66551936) has the molecular formula C27H21N7O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide
PubChem CID66551936
Molecular FormulaC27H21N7O3S
Molecular Weight523.58 g/mol
Exact Mass523.14
IUPAC Name3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide
SMILESCOc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nc3scnc23)cc1OC
InChIInChI=1S/C27H21N7O3S/c1-36-21-9-7-19(12-22(21)37-2)30-25-23-27(38-14-28-23)33-24(32-25)15-4-3-5-16(10-15)26(35)31-18-6-8-20-17(11-18)13-29-34-20/h3-14H,1-2H3,(H,29,34)(H,31,35)(H,30,32,33)
InChIKeyAIGVKMOSCIHXOK-UHFFFAOYSA-N
XLogP5.64
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide?
The IUPAC name of 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide (CID 66551936) is 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide.
What is the SMILES notation for 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide?
The canonical SMILES for 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide is COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc5[nH]ncc5c4)c3)nc3scnc23)cc1OC.
What is the InChIKey of 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide?
The InChIKey is AIGVKMOSCIHXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O3S/c1-36-21-9-7-19(12-22(21)37-2)30-25-23-27(38-14-28-23)33-24(32-25)15-4-3-5-16(10-15)26(35)31-18-6-8-20-17(11-18)13-29-34-20/h3-14H,1-2H3,(H,29,34)(H,31,35)(H,30,32,33).
What are the key properties of 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide?
3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide has a molecular weight of 523.58 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-(1H-indazol-5-yl)benzamide is sourced from PubChem (CID 66551936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).