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

C32H30F2N6O2S — CID 58236704

IUPACN-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCCN(CC)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1
InChIInChI=1S/C32H30F2N6O2S/c1-3-40(4-2)15-16-42-25-10-6-9-24(19-25)38-32-35-14-13-28(39-32)30-29(36-20-43-30)21-7-5-8-23(17-21)37-31(41)26-18-22(33)11-12-27(26)34/h5-14,17-20H,3-4,15-16H2,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyYNGKHPQMMJWYBE-UHFFFAOYSA-N
MW600.70 g/mol
LogP7.26
Rot. Bonds12

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

N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 58236704) has the molecular formula C32H30F2N6O2S and a molecular weight of 600.70 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID58236704
Molecular FormulaC32H30F2N6O2S
Molecular Weight600.70 g/mol
Exact Mass600.21
IUPAC NameN-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESCCN(CC)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1
InChIInChI=1S/C32H30F2N6O2S/c1-3-40(4-2)15-16-42-25-10-6-9-24(19-25)38-32-35-14-13-28(39-32)30-29(36-20-43-30)21-7-5-8-23(17-21)37-31(41)26-18-22(33)11-12-27(26)34/h5-14,17-20H,3-4,15-16H2,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyYNGKHPQMMJWYBE-UHFFFAOYSA-N
XLogP7.26
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 57.26
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-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 58236704) is N-[3-[5-[2-[3-[2-(diethylamino)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-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is CCN(CC)CCOc1cccc(Nc2nccc(-c3scnc3-c3cccc(NC(=O)c4cc(F)ccc4F)c3)n2)c1.
What is the InChIKey of N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is YNGKHPQMMJWYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N6O2S/c1-3-40(4-2)15-16-42-25-10-6-9-24(19-25)38-32-35-14-13-28(39-32)30-29(36-20-43-30)21-7-5-8-23(17-21)37-31(41)26-18-22(33)11-12-27(26)34/h5-14,17-20H,3-4,15-16H2,1-2H3,(H,37,41)(H,35,38,39).
What are the key properties of N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
N-[3-[5-[2-[3-[2-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 600.70 g/mol, XLogP of 7.26, 12 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-(diethylamino)ethoxy]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 58236704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).