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

C26H35N5O7 — CID 118747361

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCC(N4CCCCC4)CC3)n2)c1
InChIInChI=1S/C20H27N5.C6H8O7/c1-2-11-25(12-3-1)19-7-13-24(14-8-19)16-18-6-10-22-20(23-18)17-5-4-9-21-15-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-10,15,19H,1-3,7-8,11-14,16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFJXVTDAHPATQSE-UHFFFAOYSA-N
MW529.59 g/mol
LogP1.74
Rot. Bonds9

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

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine (PubChem CID 118747361) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
PubChem CID118747361
Molecular FormulaC26H35N5O7
Molecular Weight529.59 g/mol
Exact Mass529.25
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCC(N4CCCCC4)CC3)n2)c1
InChIInChI=1S/C20H27N5.C6H8O7/c1-2-11-25(12-3-1)19-7-13-24(14-8-19)16-18-6-10-22-20(23-18)17-5-4-9-21-15-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-10,15,19H,1-3,7-8,11-14,16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFJXVTDAHPATQSE-UHFFFAOYSA-N
XLogP1.74
TPSA177.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-Hydroxypropane-1,2,3-tricarboxylic acid;2-(2-methylphenyl)-5-[[4-(2-methylprop-2-enyl)piperazin-1-yl]methyl]pyrimidine
CID 118747334
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;1-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]piperidin-3-ol
CID 118747360
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
2-Hydroxypropane-1,2,3-tricarboxylic acid;2-pyridin-3-yl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]pyrimidine
CID 172004158
3-(carboxymethyl)-3-hydroxypentanedioic acid;5-ethyl-N-propan-2-yl-2-pyridin-2-ylpyrimidin-4-amine
CID 158023903
N'-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171669848
2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 171670077
3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670078

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine (CID 118747361) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1cncc(-c2nccc(CN3CCC(N4CCCCC4)CC3)n2)c1.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
The InChIKey is FJXVTDAHPATQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5.C6H8O7/c1-2-11-25(12-3-1)19-7-13-24(14-8-19)16-18-6-10-22-20(23-18)17-5-4-9-21-15-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-10,15,19H,1-3,7-8,11-14,16H2;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;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine has a molecular weight of 529.59 g/mol, XLogP of 1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 118747361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).