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

C21H26N4O8 — CID 118747360

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1
InChIInChI=1S/C15H18N4O.C6H8O7/c20-14-4-2-8-19(11-14)10-13-5-7-17-15(18-13)12-3-1-6-16-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3,5-7,9,14,20H,2,4,8,10-11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHSHKEKVDRNCZJR-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-3-ol

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol (PubChem CID 118747360) 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-3-ol.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol
PubChem CID118747360
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-3-ol
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1
InChIInChI=1S/C15H18N4O.C6H8O7/c20-14-4-2-8-19(11-14)10-13-5-7-17-15(18-13)12-3-1-6-16-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3,5-7,9,14,20H,2,4,8,10-11H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyHSHKEKVDRNCZJR-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

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

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Related Compounds

2-Hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-4-ol
CID 118747359
2-Hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
CID 118747361
2-Hydroxypropane-1,2,3-tricarboxylic acid;4-[(3-methylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
CID 118747363
4-[(4-Ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747387
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-(pyrrolidin-1-ylmethyl)pyrimidine
CID 118747394
4-[(4-Benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 118747395
Methyl 2-hydroxy-2-[1-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetate
CID 133398855
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrimidine
CID 172004158
(3S*,4R*)-4-(hydroxymethyl)-1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-3-piperidinol
CID 56910979
2-hydroxypropane-1,2,3-tricarboxylic acid;5-methoxy-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
CID 70872885
2-Hydroxypropane-1,2,3-tricarboxylic acid;4-methyl-5-piperidin-1-yl-3-pyridin-3-yl-5,6-dihydro-1,2,4-oxadiazine
CID 175087497
2,3-Dihydroxybutanedioic acid;5-[(2-methylpyridin-1-ium-1-yl)methyl]-2-propylpyrimidin-4-amine
CID 25027983

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-3-ol?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol (CID 118747360) is 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol is O=C(O)CC(O)(CC(=O)O)C(=O)O.OC1CCCN(Cc2ccnc(-c3cccnc3)n2)C1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
The InChIKey is HSHKEKVDRNCZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O.C6H8O7/c20-14-4-2-8-19(11-14)10-13-5-7-17-15(18-13)12-3-1-6-16-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h1,3,5-7,9,14,20H,2,4,8,10-11H2;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-3-ol?
2-hydroxypropane-1,2,3-tricarboxylic acid;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-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-3-ol is sourced from PubChem (CID 118747360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).