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

C24H41FN6O3 — CID 156872301

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

2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide (PubChem CID 156872301) has the molecular formula C24H41FN6O3 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide
• PubChem CID: 156872301
• Molecular Formula: C24H41FN6O3
• Molecular Weight: 480.63 g/mol
• Exact Mass: 480.32
• IUPAC Name: 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide
• SMILES: CCN(c1ncnc(NC[C@@H]2CCN(CC(N)=O)C[C@]2(C)O)c1F)[C@@H](C)[C@@H]1CCC(C)(C)OC1
• InChI: InChI=1S/C24H41FN6O3/c1-6-31(16(2)17-7-9-23(3,4)34-13-17)22-20(25)21(28-15-29-22)27-11-18-8-10-30(12-19(26)32)14-24(18,5)33/h15-18,33H,6-14H2,1-5H3,(H2,26,32)(H,27,28,29)/t16-,17+,18-,24-/m0/s1
• InChIKey: DNLRQXIZHOJQFV-AIDSWVIKSA-N
• XLogP: 2.01
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.63
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide (CID 156872301) is 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide.

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

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

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

The InChIKey is DNLRQXIZHOJQFV-AIDSWVIKSA-N. The full InChI is InChI=1S/C24H41FN6O3/c1-6-31(16(2)17-7-9-23(3,4)34-13-17)22-20(25)21(28-15-29-22)27-11-18-8-10-30(12-19(26)32)14-24(18,5)33/h15-18,33H,6-14H2,1-5H3,(H2,26,32)(H,27,28,29)/t16-,17+,18-,24-/m0/s1.

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

2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide has a molecular weight of 480.63 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-4-[[[6-[[(1S)-1-[(3S)-6,6-dimethyloxan-3-yl]ethyl]-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxy-3-methylpiperidin-1-yl]acetamide is sourced from PubChem (CID 156872301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).