N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine

C28H25F2N7O — CID 143219831

About N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine

N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine (PubChem CID 143219831) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
• PubChem CID: 143219831
• Molecular Formula: C28H25F2N7O
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine
• SMILES: C=C(Nc1ccc(F)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1
• InChI: InChI=1S/C28H25F2N7O/c1-18(32-22-8-6-21(30)7-9-22)36-14-11-23(12-15-36)33-27-31-13-10-24(34-27)26-25(19-2-4-20(29)5-3-19)35-28-37(26)16-17-38-28/h2-10,13,16-17,23,32H,1,11-12,14-15H2,(H,31,33,34)
• InChIKey: HSTHRALFELKTTD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 83.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine?

The IUPAC name of N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine (CID 143219831) is N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine.

What is the SMILES notation for N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine?

The canonical SMILES for N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine is C=C(Nc1ccc(F)cc1)N1CCC(Nc2nccc(-c3c(-c4ccc(F)cc4)nc4occn34)n2)CC1.

What is the InChIKey of N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine?

The InChIKey is HSTHRALFELKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-18(32-22-8-6-21(30)7-9-22)36-14-11-23(12-15-36)33-27-31-13-10-24(34-27)26-25(19-2-4-20(29)5-3-19)35-28-37(26)16-17-38-28/h2-10,13,16-17,23,32H,1,11-12,14-15H2,(H,31,33,34).

What are the key properties of N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine?

N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine has a molecular weight of 513.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-(4-fluoroanilino)ethenyl]piperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143219831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).