(4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

C29H29F2N5O3 — CID 70971242

About (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 70971242) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
• PubChem CID: 70971242
• Molecular Formula: C29H29F2N5O3
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.22
• IUPAC Name: (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(F)cc3)n2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C29H29F2N5O3/c1-17(2)28-35-26(18-3-5-19(30)6-4-18)27(36(28)14-12-23-15-22(37)16-25(38)39-23)24-11-13-32-29(34-24)33-21-9-7-20(31)8-10-21/h3-11,13,17,22-23,37H,12,14-16H2,1-2H3,(H,32,33,34)/t22-,23-/m1/s1
• InChIKey: HIMNRQPIEZRYGP-DHIUTWEWSA-N
• XLogP: 5.61
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The IUPAC name of (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one (CID 70971242) is (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is CC(C)c1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccc(F)cc3)n2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1.

What is the InChIKey of (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

The InChIKey is HIMNRQPIEZRYGP-DHIUTWEWSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-17(2)28-35-26(18-3-5-19(30)6-4-18)27(36(28)14-12-23-15-22(37)16-25(38)39-23)24-11-13-32-29(34-24)33-21-9-7-20(31)8-10-21/h3-11,13,17,22-23,37H,12,14-16H2,1-2H3,(H,32,33,34)/t22-,23-/m1/s1.

What are the key properties of (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one?

(4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 533.58 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6R)-6-[2-[5-[2-(4-fluoroanilino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70971242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).