3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide

C30H27F2N7O2S — CID 58236793

IUPAC3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(C(=O)Nc4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C30H27F2N7O2S/c1-39(2)14-15-41-21-9-4-8-20(17-21)35-30-34-13-12-24(36-30)27-25(38-29(33)42-27)18-6-3-7-19(16-18)28(40)37-26-22(31)10-5-11-23(26)32/h3-13,16-17H,14-15H2,1-2H3,(H2,33,38)(H,37,40)(H,34,35,36)
InChIKeyKGINUJWSUFVQBC-UHFFFAOYSA-N
MW587.66 g/mol
LogP6.06
Rot. Bonds10

About 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide

3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide (PubChem CID 58236793) has the molecular formula C30H27F2N7O2S and a molecular weight of 587.66 g/mol. Its IUPAC name is 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide.

Molecular Properties

Compound Name3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide
PubChem CID58236793
Molecular FormulaC30H27F2N7O2S
Molecular Weight587.66 g/mol
Exact Mass587.19
IUPAC Name3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(C(=O)Nc4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C30H27F2N7O2S/c1-39(2)14-15-41-21-9-4-8-20(17-21)35-30-34-13-12-24(36-30)27-25(38-29(33)42-27)18-6-3-7-19(16-18)28(40)37-26-22(31)10-5-11-23(26)32/h3-13,16-17H,14-15H2,1-2H3,(H2,33,38)(H,37,40)(H,34,35,36)
InChIKeyKGINUJWSUFVQBC-UHFFFAOYSA-N
XLogP6.06
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide?
The IUPAC name of 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide (CID 58236793) is 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide.
What is the SMILES notation for 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide?
The canonical SMILES for 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide is CN(C)CCOc1cccc(Nc2nccc(-c3sc(N)nc3-c3cccc(C(=O)Nc4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide?
The InChIKey is KGINUJWSUFVQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N7O2S/c1-39(2)14-15-41-21-9-4-8-20(17-21)35-30-34-13-12-24(36-30)27-25(38-29(33)42-27)18-6-3-7-19(16-18)28(40)37-26-22(31)10-5-11-23(26)32/h3-13,16-17H,14-15H2,1-2H3,(H2,33,38)(H,37,40)(H,34,35,36).
What are the key properties of 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide?
3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide has a molecular weight of 587.66 g/mol, XLogP of 6.06, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-N-(2,6-difluorophenyl)benzamide is sourced from PubChem (CID 58236793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).