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

C30H21F2N7O2S — CID 86652801

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-difluoro-N-methylbenzamide

N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide (PubChem CID 86652801) has the molecular formula C30H21F2N7O2S and a molecular weight of 581.61 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-difluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide
• PubChem CID: 86652801
• Molecular Formula: C30H21F2N7O2S
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.14
• IUPAC Name: N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide
• SMILES: CN(C(=O)c1cc(F)ccc1F)c1cccc(-c2nc(N)sc2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1
• InChI: InChI=1S/C30H21F2N7O2S/c1-39(28(40)22-14-19(31)8-9-23(22)32)21-7-3-5-18(13-21)26-27(42-29(33)38-26)24-10-11-35-30(37-24)36-20-6-2-4-17(12-20)25-15-34-16-41-25/h2-16H,1H3,(H2,33,38)(H,35,36,37)
• InChIKey: QZQJOGINTPIDLO-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 123.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-difluoro-N-methylbenzamide?

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-difluoro-N-methylbenzamide (CID 86652801) 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-difluoro-N-methylbenzamide.

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-difluoro-N-methylbenzamide?

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-difluoro-N-methylbenzamide is CN(C(=O)c1cc(F)ccc1F)c1cccc(-c2nc(N)sc2-c2ccnc(Nc3cccc(-c4cnco4)c3)n2)c1.

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-difluoro-N-methylbenzamide?

The InChIKey is QZQJOGINTPIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N7O2S/c1-39(28(40)22-14-19(31)8-9-23(22)32)21-7-3-5-18(13-21)26-27(42-29(33)38-26)24-10-11-35-30(37-24)36-20-6-2-4-17(12-20)25-15-34-16-41-25/h2-16H,1H3,(H2,33,38)(H,35,36,37).

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-difluoro-N-methylbenzamide?

N-[3-[2-amino-5-[2-[3-(1,3-oxazol-5-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,5-difluoro-N-methylbenzamide has a molecular weight of 581.61 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 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-difluoro-N-methylbenzamide is sourced from PubChem (CID 86652801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).