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

C31H27F3N6O2S — CID 58236659

IUPACN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(F)c3)n2)s1
InChIInChI=1S/C31H27F3N6O2S/c1-18-36-28(19-5-4-6-21(15-19)37-30(41)23-16-20(32)7-9-24(23)33)29(43-18)26-11-12-35-31(39-26)38-22-8-10-27(25(34)17-22)42-14-13-40(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,37,41)(H,35,38,39)
InChIKeyICJOPTLPYQONRX-UHFFFAOYSA-N
MW604.66 g/mol
LogP6.93
Rot. Bonds10

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

N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 58236659) has the molecular formula C31H27F3N6O2S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID58236659
Molecular FormulaC31H27F3N6O2S
Molecular Weight604.66 g/mol
Exact Mass604.19
IUPAC NameN-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(Nc3ccc(OCCN(C)C)c(F)c3)n2)s1
InChIInChI=1S/C31H27F3N6O2S/c1-18-36-28(19-5-4-6-21(15-19)37-30(41)23-16-20(32)7-9-24(23)33)29(43-18)26-11-12-35-31(39-26)38-22-8-10-27(25(34)17-22)42-14-13-40(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,37,41)(H,35,38,39)
InChIKeyICJOPTLPYQONRX-UHFFFAOYSA-N
XLogP6.93
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 56.93
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-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 58236659) is N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is Cc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)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-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is ICJOPTLPYQONRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2S/c1-18-36-28(19-5-4-6-21(15-19)37-30(41)23-16-20(32)7-9-24(23)33)29(43-18)26-11-12-35-31(39-26)38-22-8-10-27(25(34)17-22)42-14-13-40(2)3/h4-12,15-17H,13-14H2,1-3H3,(H,37,41)(H,35,38,39).
What are the key properties of N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
N-[3-[5-[2-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 604.66 g/mol, XLogP of 6.93, 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-[4-[2-(dimethylamino)ethoxy]-3-fluoroanilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 58236659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).