(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid

C22H35F4N5O4 — CID 175716067

About (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid

(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 175716067) has the molecular formula C22H35F4N5O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
• PubChem CID: 175716067
• Molecular Formula: C22H35F4N5O4
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.26
• IUPAC Name: (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid
• SMILES: CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NC[C@H]2CCNC[C@@H]2O)c1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H34FN5O2.C2HF3O2/c1-4-26(11-14-5-7-20(2,3)28-12-14)19-17(21)18(24-13-25-19)23-9-15-6-8-22-10-16(15)27;3-2(4,5)1(6)7/h13-16,22,27H,4-12H2,1-3H3,(H,23,24,25);(H,6,7)/t14-,15+,16-;/m0./s1
• InChIKey: ZASXITPBOOSDGR-CLUYDPBTSA-N
• XLogP: 2.66
• TPSA: 119.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid?

The IUPAC name of (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid (CID 175716067) is (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid is CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NC[C@H]2CCNC[C@@H]2O)c1F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid?

The InChIKey is ZASXITPBOOSDGR-CLUYDPBTSA-N. The full InChI is InChI=1S/C20H34FN5O2.C2HF3O2/c1-4-26(11-14-5-7-20(2,3)28-12-14)19-17(21)18(24-13-25-19)23-9-15-6-8-22-10-16(15)27;3-2(4,5)1(6)7/h13-16,22,27H,4-12H2,1-3H3,(H,23,24,25);(H,6,7)/t14-,15+,16-;/m0./s1.

What are the key properties of (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid?

(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 509.55 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175716067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).