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

C30H26F2N6O2S — CID 58236741

IUPACN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1
InChIInChI=1S/C30H26F2N6O2S/c1-38(2)13-14-40-23-8-4-7-22(17-23)36-30-33-12-11-26(37-30)28-27(34-18-41-28)19-5-3-6-21(15-19)35-29(39)24-16-20(31)9-10-25(24)32/h3-12,15-18H,13-14H2,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyMXVUSOAQXDLMPN-UHFFFAOYSA-N
MW572.64 g/mol
LogP6.48
Rot. Bonds10

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

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 58236741) has the molecular formula C30H26F2N6O2S and a molecular weight of 572.64 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID58236741
Molecular FormulaC30H26F2N6O2S
Molecular Weight572.64 g/mol
Exact Mass572.18
IUPAC NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1
InChIInChI=1S/C30H26F2N6O2S/c1-38(2)13-14-40-23-8-4-7-22(17-23)36-30-33-12-11-26(37-30)28-27(34-18-41-28)19-5-3-6-21(15-19)35-29(39)24-16-20(31)9-10-25(24)32/h3-12,15-18H,13-14H2,1-2H3,(H,35,39)(H,33,36,37)
InChIKeyMXVUSOAQXDLMPN-UHFFFAOYSA-N
XLogP6.48
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 58236741) is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is CN(C)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1.
What is the InChIKey of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is MXVUSOAQXDLMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O2S/c1-38(2)13-14-40-23-8-4-7-22(17-23)36-30-33-12-11-26(37-30)28-27(34-18-41-28)19-5-3-6-21(15-19)35-29(39)24-16-20(31)9-10-25(24)32/h3-12,15-18H,13-14H2,1-2H3,(H,35,39)(H,33,36,37).
What are the key properties of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 572.64 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 58236741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).