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

C32H31F2N7O2S — CID 42640794

IUPACN-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N(C)C)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1
InChIInChI=1S/C32H31F2N7O2S/c1-40(2)17-18-43-23-13-11-21(12-14-23)37-31-35-16-15-26(38-31)29-28(39-32(44-29)41(3)4)20-7-5-8-22(19-20)36-30(42)27-24(33)9-6-10-25(27)34/h5-16,19H,17-18H2,1-4H3,(H,36,42)(H,35,37,38)
InChIKeySERKPOAYBGAIES-UHFFFAOYSA-N
MW615.71 g/mol
LogP6.55
Rot. Bonds11

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

N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42640794) has the molecular formula C32H31F2N7O2S and a molecular weight of 615.71 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID42640794
Molecular FormulaC32H31F2N7O2S
Molecular Weight615.71 g/mol
Exact Mass615.22
IUPAC NameN-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCN(C)CCOc1ccc(Nc2nccc(-c3sc(N(C)C)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1
InChIInChI=1S/C32H31F2N7O2S/c1-40(2)17-18-43-23-13-11-21(12-14-23)37-31-35-16-15-26(38-31)29-28(39-32(44-29)41(3)4)20-7-5-8-22(19-20)36-30(42)27-24(33)9-6-10-25(27)34/h5-16,19H,17-18H2,1-4H3,(H,36,42)(H,35,37,38)
InChIKeySERKPOAYBGAIES-UHFFFAOYSA-N
XLogP6.55
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.71
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42640794) is N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CN(C)CCOc1ccc(Nc2nccc(-c3sc(N(C)C)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1.
What is the InChIKey of N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is SERKPOAYBGAIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O2S/c1-40(2)17-18-43-23-13-11-21(12-14-23)37-31-35-16-15-26(38-31)29-28(39-32(44-29)41(3)4)20-7-5-8-22(19-20)36-30(42)27-24(33)9-6-10-25(27)34/h5-16,19H,17-18H2,1-4H3,(H,36,42)(H,35,37,38).
What are the key properties of N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 615.71 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)-5-[2-[4-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42640794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).