2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine

C28H39N5O9 — CID 171671784

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cccc(OCCN2CCN(Cc3ccnc(N4CCCC4)n3)CC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O2.C6H8O7/c1-28-20-5-4-6-21(17-20)29-16-15-25-11-13-26(14-12-25)18-19-7-8-23-22(24-19)27-9-2-3-10-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,17H,2-3,9-16,18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYIVFSKYLHZJNK-UHFFFAOYSA-N
MW589.65 g/mol
LogP1.03
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine

2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 171671784) has the molecular formula C28H39N5O9 and a molecular weight of 589.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID171671784
Molecular FormulaC28H39N5O9
Molecular Weight589.65 g/mol
Exact Mass589.27
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cccc(OCCN2CCN(Cc3ccnc(N4CCCC4)n3)CC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H31N5O2.C6H8O7/c1-28-20-5-4-6-21(17-20)29-16-15-25-11-13-26(14-12-25)18-19-7-8-23-22(24-19)27-9-2-3-10-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,17H,2-3,9-16,18H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyFYIVFSKYLHZJNK-UHFFFAOYSA-N
XLogP1.03
TPSA186.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine (CID 171671784) is 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine is COc1cccc(OCCN2CCN(Cc3ccnc(N4CCCC4)n3)CC2)c1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is FYIVFSKYLHZJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2.C6H8O7/c1-28-20-5-4-6-21(17-20)29-16-15-25-11-13-26(14-12-25)18-19-7-8-23-22(24-19)27-9-2-3-10-27;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-8,17H,2-3,9-16,18H2,1H3;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-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine?
2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 589.65 g/mol, XLogP of 1.03, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;4-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 171671784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).