2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

C30H20F2N6O2S — CID 58236764

IUPAC2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESNc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C30H20F2N6O2S/c31-21-8-3-9-22(32)26(21)24(39)13-17-4-1-6-19(12-17)27-28(41-29(33)38-27)23-10-11-35-30(37-23)36-20-7-2-5-18(14-20)25-15-34-16-40-25/h1-12,14-16H,13H2,(H2,33,38)(H,35,36,37)
InChIKeySFVYDTUNJYRXNH-UHFFFAOYSA-N
MW566.59 g/mol
LogP6.95
Rot. Bonds8

About 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone

2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (PubChem CID 58236764) has the molecular formula C30H20F2N6O2S and a molecular weight of 566.59 g/mol. Its IUPAC name is 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
PubChem CID58236764
Molecular FormulaC30H20F2N6O2S
Molecular Weight566.59 g/mol
Exact Mass566.13
IUPAC Name2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone
SMILESNc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C30H20F2N6O2S/c31-21-8-3-9-22(32)26(21)24(39)13-17-4-1-6-19(12-17)27-28(41-29(33)38-27)23-10-11-35-30(37-23)36-20-7-2-5-18(14-20)25-15-34-16-40-25/h1-12,14-16H,13H2,(H2,33,38)(H,35,36,37)
InChIKeySFVYDTUNJYRXNH-UHFFFAOYSA-N
XLogP6.95
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.59
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone with MolForge

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Related Compounds

N-[4-(1,3-oxazol-5-yl)phenyl]-6-(1,3-thiazol-5-yl)quinazolin-4-amine
CID 118736905
N-[4-(1,3-oxazol-5-yl)phenyl]-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 137657033
4-{5-[3-(4-Thiophen-2-yl-pyrimidin-2-ylamino)-phenyl]-oxazol-2-yl}-4,7-diaza-spiro[2.5]octan-8-one
CID 118395006
N-(1,3-benzothiazol-2-yl)-3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590688
2,6-Difluoro-N-(4-(oxazol-5-yl)-5-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 24765582
N-[5-fluoro-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-yl]-2-heptyl-1,3-benzoxazol-5-amine
CID 25120278
4-methyl-N-[3-(1,3-oxazol-2-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]benzamide
CID 51030715
N-((S)-2-amino-3-(4-(trifluoromethyl)phenyl)propyl)-5-(isoquinolin-6-yl)-4-(oxazol-5-yl)thiazol-2-amine
CID 57634033
(2S)-3-[4-(1,1-difluoroethyl)phenyl]-1-N-[5-isoquinolin-6-yl-4-(1,3-oxazol-5-yl)-1,3-thiazol-2-yl]propane-1,2-diamine
CID 57931106
2,6-difluoro-N-[11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-yl]benzamide
CID 58164896
N-[(2,6-difluorophenyl)methyl]-11-(1,3-oxazol-5-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,10,12-pentaen-4-amine
CID 58164910
2,5-difluoro-N-[3-[2-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]acetyl]phenyl]benzamide
CID 58236680

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The IUPAC name of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone (CID 58236764) is 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is Nc1nc(-c2cccc(CC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1.
What is the InChIKey of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
The InChIKey is SFVYDTUNJYRXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F2N6O2S/c31-21-8-3-9-22(32)26(21)24(39)13-17-4-1-6-19(12-17)27-28(41-29(33)38-27)23-10-11-35-30(37-23)36-20-7-2-5-18(14-20)25-15-34-16-40-25/h1-12,14-16H,13H2,(H2,33,38)(H,35,36,37).
What are the key properties of 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone?
2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone has a molecular weight of 566.59 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-1-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58236764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).