2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C22H37FN6O3 — CID 156872288

About 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872288) has the molecular formula C22H37FN6O3 and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872288
• Molecular Formula: C22H37FN6O3
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.29
• IUPAC Name: 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F
• InChI: InChI=1S/C22H37FN6O3/c1-4-29(10-15-5-7-22(2,3)32-13-15)21-19(23)20(26-14-27-21)25-9-16-6-8-28(11-17(16)30)12-18(24)31/h14-17,30H,4-13H2,1-3H3,(H2,24,31)(H,25,26,27)/t15-,16-,17+/m1/s1
• InChIKey: XXOQYGUMSNLNHL-ZACQAIPSSA-N
• XLogP: 1.23
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872288) is 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@H]2CCN(CC(N)=O)C[C@@H]2O)c1F.

What is the InChIKey of 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is XXOQYGUMSNLNHL-ZACQAIPSSA-N. The full InChI is InChI=1S/C22H37FN6O3/c1-4-29(10-15-5-7-22(2,3)32-13-15)21-19(23)20(26-14-27-21)25-9-16-6-8-28(11-17(16)30)12-18(24)31/h14-17,30H,4-13H2,1-3H3,(H2,24,31)(H,25,26,27)/t15-,16-,17+/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 1.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).