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

C20H28N6O3 — CID 28961599

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccccn2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C20H28N6O3/c27-14-17-19(28)18(16(29-17)13-21-12-15-4-1-2-5-22-15)25-8-10-26(11-9-25)20-23-6-3-7-24-20/h1-7,16-19,21,27-28H,8-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyIOCQWWLFOMYSMV-YDZRNGNQSA-N
MW400.48 g/mol
LogP-0.73
Rot. Bonds7

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961599) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961599
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2ccccn2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C20H28N6O3/c27-14-17-19(28)18(16(29-17)13-21-12-15-4-1-2-5-22-15)25-8-10-26(11-9-25)20-23-6-3-7-24-20/h1-7,16-19,21,27-28H,8-14H2/t16-,17+,18+,19-/m1/s1
InChIKeyIOCQWWLFOMYSMV-YDZRNGNQSA-N
XLogP-0.73
TPSA106.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(Butylamino)-5-[6-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 72792561
(1R,4r)-4-((2-(butylamino)-5-(5-(morpholinomethyl)pyridin-2-yl)pyrimidin-4-yl)amino)cyclohexanol
CID 73211763
[1-[6-(2-Pyridin-2-ylethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 72144682
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28962058
US9758538, Example 29
CID 124194949
US9758538, Example 30
CID 138805941
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-pyridin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 28962051
2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol
CID 50959505
6-(aminomethyl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-4-amine
CID 56705625
4-(2,6-dimethyl-3-pyridinyl)-N-[(3R,4R)-4-piperidin-1-yloxolan-3-yl]pyrimidin-2-amine
CID 56865377
(3S*,4S*)-1-(4-amino-2-pyrimidinyl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-pyrrolidinol
CID 56881643
2-[4-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol
CID 56884135

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961599) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNCc2ccccn2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is IOCQWWLFOMYSMV-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H28N6O3/c27-14-17-19(28)18(16(29-17)13-21-12-15-4-1-2-5-22-15)25-8-10-26(11-9-25)20-23-6-3-7-24-20/h1-7,16-19,21,27-28H,8-14H2/t16-,17+,18+,19-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 400.48 g/mol, XLogP of -0.73, 7 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-[(pyridin-2-ylmethylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).