4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate

C22H35F4N5O4 — CID 166771455

IUPAC4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate
SMILESCCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CC[NH2+]CC2O)c1F.O=C([O-])C(F)(F)F
InChIInChI=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
InChIKeyZASXITPBOOSDGR-UFGPFPEKSA-N
MW509.55 g/mol
LogP0.30
Rot. Bonds7

About 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate

4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate (PubChem CID 166771455) has the molecular formula C22H35F4N5O4 and a molecular weight of 509.55 g/mol. Its IUPAC name is 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate
PubChem CID166771455
Molecular FormulaC22H35F4N5O4
Molecular Weight509.55 g/mol
Exact Mass509.26
IUPAC Name4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate
SMILESCCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CC[NH2+]CC2O)c1F.O=C([O-])C(F)(F)F
InChIInChI=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
InChIKeyZASXITPBOOSDGR-UFGPFPEKSA-N
XLogP0.30
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 156511765
tert-butyl (3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 156761812
Tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156872222
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872251
2-[4-[[[5-Fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine
CID 156872255
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
4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 156872298
CID 156872300
CID 156872300
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
2-[(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872328
2-[(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872332
tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 161088605

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate?
The IUPAC name of 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate (CID 166771455) is 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate is CCN(C[C@@H]1CCC(C)(C)OC1)c1ncnc(NCC2CC[NH2+]CC2O)c1F.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate?
The InChIKey is ZASXITPBOOSDGR-UFGPFPEKSA-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 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate?
4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate has a molecular weight of 509.55 g/mol, XLogP of 0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-ium-3-ol;2,2,2-trifluoroacetate is sourced from PubChem (CID 166771455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).