(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

C20H34N6O3 — CID 28961601

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-24-7-3-15(4-8-24)23-13-16-18(19(28)17(14-27)29-16)25-9-11-26(12-10-25)20-21-5-2-6-22-20/h2,5-6,15-19,23,27-28H,3-4,7-14H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyNCUSSDQVFXIDOX-YDZRNGNQSA-N
MW406.53 g/mol
LogP-1.23
Rot. Bonds6

About (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961601) has the molecular formula C20H34N6O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961601
Molecular FormulaC20H34N6O3
Molecular Weight406.53 g/mol
Exact Mass406.27
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H34N6O3/c1-24-7-3-15(4-8-24)23-13-16-18(19(28)17(14-27)29-16)25-9-11-26(12-10-25)20-21-5-2-6-22-20/h2,5-6,15-19,23,27-28H,3-4,7-14H2,1H3/t16-,17+,18+,19-/m1/s1
InChIKeyNCUSSDQVFXIDOX-YDZRNGNQSA-N
XLogP-1.23
TPSA97.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 5-1.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961601) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is CN1CCC(NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is NCUSSDQVFXIDOX-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H34N6O3/c1-24-7-3-15(4-8-24)23-13-16-18(19(28)17(14-27)29-16)25-9-11-26(12-10-25)20-21-5-2-6-22-20/h2,5-6,15-19,23,27-28H,3-4,7-14H2,1H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 406.53 g/mol, XLogP of -1.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).