(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

C24H26FN5O4 — CID 59712151

About (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 59712151) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

• Compound Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• PubChem CID: 59712151
• Molecular Formula: C24H26FN5O4
• Molecular Weight: 467.50 g/mol
• Exact Mass: 467.20
• IUPAC Name: (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
• SMILES: CC(C)c1nc(Nc2ncccn2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O
• InChI: InChI=1S/C24H26FN5O4/c1-14(2)21-19(9-8-17(31)12-18(32)13-20(33)34)22(15-4-6-16(25)7-5-15)29-24(28-21)30-23-26-10-3-11-27-23/h3-11,14,17-18,31-32H,12-13H2,1-2H3,(H,33,34)(H,26,27,28,29,30)/b9-8+/t17-,18-/m1/s1
• InChIKey: DJPNSOZIAYIYSG-RKQNLGICSA-N
• XLogP: 3.54
• TPSA: 141.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The IUPAC name of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 59712151) is (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid.

What is the SMILES notation for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The canonical SMILES for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(Nc2ncccn2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O.

What is the InChIKey of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

The InChIKey is DJPNSOZIAYIYSG-RKQNLGICSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-14(2)21-19(9-8-17(31)12-18(32)13-20(33)34)22(15-4-6-16(25)7-5-15)29-24(28-21)30-23-26-10-3-11-27-23/h3-11,14,17-18,31-32H,12-13H2,1-2H3,(H,33,34)(H,26,27,28,29,30)/b9-8+/t17-,18-/m1/s1.

What are the key properties of (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid?

(E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 467.50 g/mol, XLogP of 3.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5S)-7-[4-(4-fluorophenyl)-6-propan-2-yl-2-(pyrimidin-2-ylamino)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 59712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).