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

C22H29N5O7 — CID 118747387

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN1CCN(Cc2ccnc(-c3cccnc3)n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H21N5.C6H8O7/c1-2-20-8-10-21(11-9-20)13-15-5-7-18-16(19-15)14-4-3-6-17-12-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,12H,2,8-11,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCVCHCCBQGFBRQ-UHFFFAOYSA-N
MW475.50 g/mol
LogP0.43
Rot. Bonds9

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

4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 118747387) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID118747387
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN1CCN(Cc2ccnc(-c3cccnc3)n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H21N5.C6H8O7/c1-2-20-8-10-21(11-9-20)13-15-5-7-18-16(19-15)14-4-3-6-17-12-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,12H,2,8-11,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCVCHCCBQGFBRQ-UHFFFAOYSA-N
XLogP0.43
TPSA177.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl 1-[(2-pyridin-2-ylpyrimidin-4-yl)methyl]piperidine-3-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171671712
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 171671784
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
4-[(4-ethylpiperazin-1-yl)methyl]-2-thiophen-2-yl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 171686496
2-[4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 56768554
1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 30086719
iodoethane;pyridine-3-carboxylic acid
CID 158495952
N-[5-(4-ethylpiperazin-1-yl)pentyl]pyridine-3-carboxamide
CID 110442851
N-(pyridin-3-ylmethyl)-N-[(2-pyridin-3-ylpyrimidin-4-yl)methyl]cyclopropanamine
CID 46955768
2-hydroxypropane-1,2,3-tricarboxylic acid;7-methyl-2-(3-methylbutyl)-5-pyridin-3-yl-3H-isoindol-1-one
CID 69005269
1-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 87019031
1-(6-propyl-2-pyridin-3-ylpyrimidin-4-yl)pyrazole-3-carboxylic acid
CID 56767729

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 118747387) is 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN1CCN(Cc2ccnc(-c3cccnc3)n2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SCVCHCCBQGFBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5.C6H8O7/c1-2-20-8-10-21(11-9-20)13-15-5-7-18-16(19-15)14-4-3-6-17-12-14;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-7,12H,2,8-11,13H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid?
4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 475.50 g/mol, XLogP of 0.43, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-2-pyridin-3-ylpyrimidine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 118747387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).