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

C35H35ClF2N8O2S — CID 67104830

IUPACN-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N4CCN(C)CC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl
InChIInChI=1S/C35H35ClF2N8O2S/c1-44(2)18-19-48-29-11-10-24(21-25(29)36)41-34-39-13-12-28(42-34)32-31(43-35(49-32)46-16-14-45(3)15-17-46)22-6-4-7-23(20-22)40-33(47)30-26(37)8-5-9-27(30)38/h4-13,20-21H,14-19H2,1-3H3,(H,40,47)(H,39,41,42)
InChIKeySBELIBVKCDNXLC-UHFFFAOYSA-N
MW705.24 g/mol
LogP6.89
Rot. Bonds11

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

N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67104830) has the molecular formula C35H35ClF2N8O2S and a molecular weight of 705.24 g/mol. Its IUPAC name is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67104830
Molecular FormulaC35H35ClF2N8O2S
Molecular Weight705.24 g/mol
Exact Mass704.23
IUPAC NameN-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N4CCN(C)CC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl
InChIInChI=1S/C35H35ClF2N8O2S/c1-44(2)18-19-48-29-11-10-24(21-25(29)36)41-34-39-13-12-28(42-34)32-31(43-35(49-32)46-16-14-45(3)15-17-46)22-6-4-7-23(20-22)40-33(47)30-26(37)8-5-9-27(30)38/h4-13,20-21H,14-19H2,1-3H3,(H,40,47)(H,39,41,42)
InChIKeySBELIBVKCDNXLC-UHFFFAOYSA-N
XLogP6.89
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.24
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 67104830) is N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1ccc(Nc2nccc(-c3sc(N4CCN(C)CC4)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1Cl.
What is the InChIKey of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is SBELIBVKCDNXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClF2N8O2S/c1-44(2)18-19-48-29-11-10-24(21-25(29)36)41-34-39-13-12-28(42-34)32-31(43-35(49-32)46-16-14-45(3)15-17-46)22-6-4-7-23(20-22)40-33(47)30-26(37)8-5-9-27(30)38/h4-13,20-21H,14-19H2,1-3H3,(H,40,47)(H,39,41,42).
What are the key properties of N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 705.24 g/mol, XLogP of 6.89, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-chloro-4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67104830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).