6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide

C27H34N6O2 — CID 58358484

IUPAC6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
SMILESCN1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)CC1
InChIInChI=1S/C27H34N6O2/c1-32-9-11-33(12-10-32)23-7-4-6-22(29-23)25(35)31-27-16-19-13-20(17-27)15-26(14-19,18-27)30-24(34)21-5-2-3-8-28-21/h2-8,19-20H,9-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyIFKSJWREMLREND-UHFFFAOYSA-N
MW474.61 g/mol
LogP2.48
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide

6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide (PubChem CID 58358484) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
PubChem CID58358484
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide
SMILESCN1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)CC1
InChIInChI=1S/C27H34N6O2/c1-32-9-11-33(12-10-32)23-7-4-6-22(29-23)25(35)31-27-16-19-13-20(17-27)15-26(14-19,18-27)30-24(34)21-5-2-3-8-28-21/h2-8,19-20H,9-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyIFKSJWREMLREND-UHFFFAOYSA-N
XLogP2.48
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide (CID 58358484) is 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide is CN1CCN(c2cccc(C(=O)NC34CC5CC(CC(NC(=O)c6ccccn6)(C5)C3)C4)n2)CC1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
The InChIKey is IFKSJWREMLREND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-32-9-11-33(12-10-32)23-7-4-6-22(29-23)25(35)31-27-16-19-13-20(17-27)15-26(14-19,18-27)30-24(34)21-5-2-3-8-28-21/h2-8,19-20H,9-18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide?
6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-N-[3-(pyridine-2-carbonylamino)-1-adamantyl]pyridine-2-carboxamide is sourced from PubChem (CID 58358484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).