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

C20H34FN5O2 — CID 156872251

IUPAC(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCNC[C@H]2O)c1F
InChIInChI=1S/C20H34FN5O2/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/h13-16,22,27H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-/m1/s1
InChIKeyWZPYOATVMHNYJL-OWCLPIDISA-N
MW395.52 g/mol
LogP2.03
Rot. Bonds7

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

(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 156872251) has the molecular formula C20H34FN5O2 and a molecular weight of 395.52 g/mol. Its IUPAC name is (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID156872251
Molecular FormulaC20H34FN5O2
Molecular Weight395.52 g/mol
Exact Mass395.27
IUPAC Name(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCNC[C@H]2O)c1F
InChIInChI=1S/C20H34FN5O2/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/h13-16,22,27H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-/m1/s1
InChIKeyWZPYOATVMHNYJL-OWCLPIDISA-N
XLogP2.03
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 156872251) is (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is CCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCNC[C@H]2O)c1F.
What is the InChIKey of (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The InChIKey is WZPYOATVMHNYJL-OWCLPIDISA-N. The full InChI is InChI=1S/C20H34FN5O2/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/h13-16,22,27H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16-/m1/s1.
What are the key properties of (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol?
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol has a molecular weight of 395.52 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 156872251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).