2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol

C21H26N4O8 — CID 118747359

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCN(Cc2ccnc(-c3cccnc3)n2)CC1
InChIInChI=1S/C15H18N4O.C6H8O7/c20-14-4-8-19(9-5-14)11-13-3-7-17-15(18-13)12-2-1-6-16-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,6-7,10,14,20H,4-5,8-9,11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVCEBCFMUMBVDPC-UHFFFAOYSA-N
MW462.46 g/mol
LogP0.25
Rot. Bonds8

About 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol (PubChem CID 118747359) has the molecular formula C21H26N4O8 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol
PubChem CID118747359
Molecular FormulaC21H26N4O8
Molecular Weight462.46 g/mol
Exact Mass462.18
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCN(Cc2ccnc(-c3cccnc3)n2)CC1
InChIInChI=1S/C15H18N4O.C6H8O7/c20-14-4-8-19(9-5-14)11-13-3-7-17-15(18-13)12-2-1-6-16-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,6-7,10,14,20H,4-5,8-9,11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyVCEBCFMUMBVDPC-UHFFFAOYSA-N
XLogP0.25
TPSA194.27 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol (CID 118747359) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol is O=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCN(Cc2ccnc(-c3cccnc3)n2)CC1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol?
The InChIKey is VCEBCFMUMBVDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C6H8O7/c20-14-4-8-19(9-5-14)11-13-3-7-17-15(18-13)12-2-1-6-16-10-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-3,6-7,10,14,20H,4-5,8-9,11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol has a molecular weight of 462.46 g/mol, XLogP of 0.25, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 118747359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).