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

C29H19F2N7O2S — CID 58236772

IUPACN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C29H19F2N7O2S/c30-18-7-8-22(31)21(13-18)27(39)35-19-5-2-4-17(12-19)25-26(41-28(32)38-25)23-9-10-34-29(37-23)36-20-6-1-3-16(11-20)24-14-33-15-40-24/h1-15H,(H2,32,38)(H,35,39)(H,34,36,37)
InChIKeyOXKKUQGWGWOBAA-UHFFFAOYSA-N
MW567.58 g/mol
LogP6.78
Rot. Bonds7

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

N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (PubChem CID 58236772) has the molecular formula C29H19F2N7O2S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
PubChem CID58236772
Molecular FormulaC29H19F2N7O2S
Molecular Weight567.58 g/mol
Exact Mass567.13
IUPAC NameN-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide
SMILESNc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1
InChIInChI=1S/C29H19F2N7O2S/c30-18-7-8-22(31)21(13-18)27(39)35-19-5-2-4-17(12-19)25-26(41-28(32)38-25)23-9-10-34-29(37-23)36-20-6-1-3-16(11-20)24-14-33-15-40-24/h1-15H,(H2,32,38)(H,35,39)(H,34,36,37)
InChIKeyOXKKUQGWGWOBAA-UHFFFAOYSA-N
XLogP6.78
TPSA131.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.58
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[2-amino-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
CID 58236717
2,5-difluoro-N-[3-[5-[2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 67104367
N-[3-[3-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-2,5-difluorobenzamide
CID 59513860
2,6-difluoro-N-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzamide
CID 58236770
2-chloro-5-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513749
2-chloro-N-[3-(1,3-oxazol-5-yl)phenyl]pyridine-3-carboxamide
CID 61041502
N-[3-[2-amino-5-[2-[4-[3-(dimethylamino)propylamino]-3-fluoroanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
CID 88956691
2-chloro-4-fluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 59513782
(2,4-difluorophenyl)-[4-[2-[4-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]pyrazol-1-yl]butyl]piperidin-1-yl]methanone;nitrous acid
CID 118672283
2,3,6-trifluoro-N-[3-[3-[2-(3-fluoroanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529276
N-[3-[4-[2-[3-(aminomethyl)anilino]pyrimidin-4-yl]-5-methyl-1H-pyrazol-3-yl]phenyl]-2-fluorobenzamide
CID 143251258
4-amino-1-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]pyrrole-2-carboxamide
CID 61102969

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide (CID 58236772) is N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is Nc1nc(-c2cccc(NC(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)s1.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
The InChIKey is OXKKUQGWGWOBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2N7O2S/c30-18-7-8-22(31)21(13-18)27(39)35-19-5-2-4-17(12-19)25-26(41-28(32)38-25)23-9-10-34-29(37-23)36-20-6-1-3-16(11-20)24-14-33-15-40-24/h1-15H,(H2,32,38)(H,35,39)(H,34,36,37).
What are the key properties of N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide?
N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide has a molecular weight of 567.58 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 58236772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).