2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine

C28H30N8O7 — CID 155560871

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H22N8.C6H8O7/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUIBZTNXZCLKCJZ-UHFFFAOYSA-N
MW590.60 g/mol
LogP1.73
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine

2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine (PubChem CID 155560871) has the molecular formula C28H30N8O7 and a molecular weight of 590.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
PubChem CID155560871
Molecular FormulaC28H30N8O7
Molecular Weight590.60 g/mol
Exact Mass590.22
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C22H22N8.C6H8O7/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUIBZTNXZCLKCJZ-UHFFFAOYSA-N
XLogP1.73
TPSA215.09 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine (CID 155560871) is 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine is CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The InChIKey is UIBZTNXZCLKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8.C6H8O7/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);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;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine has a molecular weight of 590.60 g/mol, XLogP of 1.73, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine is sourced from PubChem (CID 155560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).