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

C28H32N4O7 — CID 118747395

IUPAC4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc(CC2CCN(Cc3ccnc(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C22H24N4.C6H8O7/c1-2-5-18(6-3-1)15-19-9-13-26(14-10-19)17-21-8-12-24-22(25-21)20-7-4-11-23-16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-8,11-12,16,19H,9-10,13-15,17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIWRYBHQJFNJCKR-UHFFFAOYSA-N
MW536.59 g/mol
LogP2.74
Rot. Bonds10

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

4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747395) has the molecular formula C28H32N4O7 and a molecular weight of 536.59 g/mol. Its IUPAC name is 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747395
Molecular FormulaC28H32N4O7
Molecular Weight536.59 g/mol
Exact Mass536.23
IUPAC Name4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc(CC2CCN(Cc3ccnc(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C22H24N4.C6H8O7/c1-2-5-18(6-3-1)15-19-9-13-26(14-10-19)17-21-8-12-24-22(25-21)20-7-4-11-23-16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-8,11-12,16,19H,9-10,13-15,17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyIWRYBHQJFNJCKR-UHFFFAOYSA-N
XLogP2.74
TPSA174.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747395) is 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc(CC2CCN(Cc3ccnc(-c4cccnc4)n3)CC2)cc1.
What is the InChIKey of 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is IWRYBHQJFNJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4.C6H8O7/c1-2-5-18(6-3-1)15-19-9-13-26(14-10-19)17-21-8-12-24-22(25-21)20-7-4-11-23-16-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-8,11-12,16,19H,9-10,13-15,17H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 536.59 g/mol, XLogP of 2.74, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperidin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).