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

C19H31N5O4 — CID 28961603

IUPAC(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C19H31N5O4/c25-13-16-18(26)17(15(28-16)12-22-14-2-10-27-11-3-14)23-6-8-24(9-7-23)19-20-4-1-5-21-19/h1,4-5,14-18,22,25-26H,2-3,6-13H2/t15-,16+,17+,18-/m1/s1
InChIKeyYAVBUBMVKXFRPI-VSZNYVQBSA-N
MW393.49 g/mol
LogP-1.14
Rot. Bonds6

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

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (PubChem CID 28961603) has the molecular formula C19H31N5O4 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
PubChem CID28961603
Molecular FormulaC19H31N5O4
Molecular Weight393.49 g/mol
Exact Mass393.24
IUPAC Name(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O
InChIInChI=1S/C19H31N5O4/c25-13-16-18(26)17(15(28-16)12-22-14-2-10-27-11-3-14)23-6-8-24(9-7-23)19-20-4-1-5-21-19/h1,4-5,14-18,22,25-26H,2-3,6-13H2/t15-,16+,17+,18-/m1/s1
InChIKeyYAVBUBMVKXFRPI-VSZNYVQBSA-N
XLogP-1.14
TPSA103.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol (CID 28961603) is (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCN(c3ncccn3)CC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
The InChIKey is YAVBUBMVKXFRPI-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H31N5O4/c25-13-16-18(26)17(15(28-16)12-22-14-2-10-27-11-3-14)23-6-8-24(9-7-23)19-20-4-1-5-21-19/h1,4-5,14-18,22,25-26H,2-3,6-13H2/t15-,16+,17+,18-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol?
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol has a molecular weight of 393.49 g/mol, XLogP of -1.14, 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-[(oxan-4-ylamino)methyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-3-ol is sourced from PubChem (CID 28961603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).