6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid

C26H28N6O6 — CID 67489728

IUPAC6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(Oc2ccc(C(=O)N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C26H28N6O6/c1-16(2)37-22-12-19(24(33)29-20-6-4-18(15-27-20)26(35)36)13-23(30-22)38-21-7-5-17(14-28-21)25(34)32-10-8-31(3)9-11-32/h4-7,12-16H,8-11H2,1-3H3,(H,35,36)(H,27,29,33)
InChIKeyPTKHEHROHVAUIL-UHFFFAOYSA-N
MW520.55 g/mol
LogP2.79
Rot. Bonds8

About 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid

6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 67489728) has the molecular formula C26H28N6O6 and a molecular weight of 520.55 g/mol. Its IUPAC name is 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID67489728
Molecular FormulaC26H28N6O6
Molecular Weight520.55 g/mol
Exact Mass520.21
IUPAC Name6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(Oc2ccc(C(=O)N3CCN(C)CC3)cn2)n1
InChIInChI=1S/C26H28N6O6/c1-16(2)37-22-12-19(24(33)29-20-6-4-18(15-27-20)26(35)36)13-23(30-22)38-21-7-5-17(14-28-21)25(34)32-10-8-31(3)9-11-32/h4-7,12-16H,8-11H2,1-3H3,(H,35,36)(H,27,29,33)
InChIKeyPTKHEHROHVAUIL-UHFFFAOYSA-N
XLogP2.79
TPSA147.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.55
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid (CID 67489728) is 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid is CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)O)cn2)cc(Oc2ccc(C(=O)N3CCN(C)CC3)cn2)n1.
What is the InChIKey of 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is PTKHEHROHVAUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O6/c1-16(2)37-22-12-19(24(33)29-20-6-4-18(15-27-20)26(35)36)13-23(30-22)38-21-7-5-17(14-28-21)25(34)32-10-8-31(3)9-11-32/h4-7,12-16H,8-11H2,1-3H3,(H,35,36)(H,27,29,33).
What are the key properties of 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid?
6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 520.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 67489728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).