N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C35H35F2N7O2S — CID 67104848

IUPACN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(N4CCCCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C35H35F2N7O2S/c1-43(2)19-20-46-26-12-7-11-25(22-26)40-34-38-16-15-29(41-34)32-31(42-35(47-32)44-17-4-3-5-18-44)23-9-6-10-24(21-23)39-33(45)30-27(36)13-8-14-28(30)37/h6-16,21-22H,3-5,17-20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyNELAXSJGIQHAID-UHFFFAOYSA-N
MW655.78 g/mol
LogP7.47
Rot. Bonds11

About N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67104848) has the molecular formula C35H35F2N7O2S and a molecular weight of 655.78 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67104848
Molecular FormulaC35H35F2N7O2S
Molecular Weight655.78 g/mol
Exact Mass655.25
IUPAC NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3sc(N4CCCCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1
InChIInChI=1S/C35H35F2N7O2S/c1-43(2)19-20-46-26-12-7-11-25(22-26)40-34-38-16-15-29(41-34)32-31(42-35(47-32)44-17-4-3-5-18-44)23-9-6-10-24(21-23)39-33(45)30-27(36)13-8-14-28(30)37/h6-16,21-22H,3-5,17-20H2,1-2H3,(H,39,45)(H,38,40,41)
InChIKeyNELAXSJGIQHAID-UHFFFAOYSA-N
XLogP7.47
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 67104848) is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3sc(N4CCCCC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)c1.
What is the InChIKey of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is NELAXSJGIQHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N7O2S/c1-43(2)19-20-46-26-12-7-11-25(22-26)40-34-38-16-15-29(41-34)32-31(42-35(47-32)44-17-4-3-5-18-44)23-9-6-10-24(21-23)39-33(45)30-27(36)13-8-14-28(30)37/h6-16,21-22H,3-5,17-20H2,1-2H3,(H,39,45)(H,38,40,41).
What are the key properties of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 655.78 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-piperidin-1-yl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67104848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).