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

C32H29F3N6O2S — CID 42638450

IUPACN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(F)c3)n2)s1
InChIInChI=1S/C32H29F3N6O2S/c1-4-27-40-29(19-7-5-8-20(17-19)37-31(42)28-22(33)9-6-10-23(28)34)30(44-27)25-13-14-36-32(39-25)38-21-11-12-26(24(35)18-21)43-16-15-41(2)3/h5-14,17-18H,4,15-16H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyPWSBZFDNQSLKOI-UHFFFAOYSA-N
MW618.69 g/mol
LogP7.18
Rot. Bonds11

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

N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42638450) has the molecular formula C32H29F3N6O2S and a molecular weight of 618.69 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID42638450
Molecular FormulaC32H29F3N6O2S
Molecular Weight618.69 g/mol
Exact Mass618.20
IUPAC NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(F)c3)n2)s1
InChIInChI=1S/C32H29F3N6O2S/c1-4-27-40-29(19-7-5-8-20(17-19)37-31(42)28-22(33)9-6-10-23(28)34)30(44-27)25-13-14-36-32(39-25)38-21-11-12-26(24(35)18-21)43-16-15-41(2)3/h5-14,17-18H,4,15-16H2,1-3H3,(H,37,42)(H,36,38,39)
InChIKeyPWSBZFDNQSLKOI-UHFFFAOYSA-N
XLogP7.18
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.69
LogP ≤ 57.18
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-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42638450) is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is CCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(F)c3)n2)s1.
What is the InChIKey of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is PWSBZFDNQSLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2S/c1-4-27-40-29(19-7-5-8-20(17-19)37-31(42)28-22(33)9-6-10-23(28)34)30(44-27)25-13-14-36-32(39-25)38-21-11-12-26(24(35)18-21)43-16-15-41(2)3/h5-14,17-18H,4,15-16H2,1-3H3,(H,37,42)(H,36,38,39).
What are the key properties of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 618.69 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-ethyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42638450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).