N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide

C22H32N8O2 — CID 121118648

IUPACN-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc(N2CCCC(C(=O)NCCOc3cc(N4CCN(C)CC4)ncn3)C2)nn1
InChIInChI=1S/C22H32N8O2/c1-17-5-6-19(27-26-17)30-8-3-4-18(15-30)22(31)23-7-13-32-21-14-20(24-16-25-21)29-11-9-28(2)10-12-29/h5-6,14,16,18H,3-4,7-13,15H2,1-2H3,(H,23,31)
InChIKeySTLPSZYBXMMJDS-UHFFFAOYSA-N
MW440.55 g/mol
LogP0.74
Rot. Bonds7

About N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide

N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide (PubChem CID 121118648) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
PubChem CID121118648
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC NameN-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
SMILESCc1ccc(N2CCCC(C(=O)NCCOc3cc(N4CCN(C)CC4)ncn3)C2)nn1
InChIInChI=1S/C22H32N8O2/c1-17-5-6-19(27-26-17)30-8-3-4-18(15-30)22(31)23-7-13-32-21-14-20(24-16-25-21)29-11-9-28(2)10-12-29/h5-6,14,16,18H,3-4,7-13,15H2,1-2H3,(H,23,31)
InChIKeySTLPSZYBXMMJDS-UHFFFAOYSA-N
XLogP0.74
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[6-(furan-2-yl)pyridazin-3-yl]-N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]piperidine-3-carboxamide
CID 121071514
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118608
1-(6-methylpyridazin-3-yl)-N-(2-pyrrol-1-ylethyl)piperidine-3-carboxamide
CID 121118673
N-(4-methylpiperazin-1-yl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118540
1-[6-(4-fluorophenyl)pyridazin-3-yl]-N-[2-(6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]piperidine-4-carboxamide
CID 121072176
(3R)-N-(3-methoxypropyl)-1-(6-methoxypyridazin-3-yl)piperidine-3-carboxamide
CID 97265102
N-[2-(4-methylphenoxy)ethyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118974
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxamide
CID 121071116
N-[2-(4-methylpiperazin-1-yl)ethyl]-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 46297885
1-[6-(3,4-dimethylphenyl)pyridazin-3-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 53056955
methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide
CID 121118410

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide (CID 121118648) is N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide is Cc1ccc(N2CCCC(C(=O)NCCOc3cc(N4CCN(C)CC4)ncn3)C2)nn1.
What is the InChIKey of N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide?
The InChIKey is STLPSZYBXMMJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-17-5-6-19(27-26-17)30-8-3-4-18(15-30)22(31)23-7-13-32-21-14-20(24-16-25-21)29-11-9-28(2)10-12-29/h5-6,14,16,18H,3-4,7-13,15H2,1-2H3,(H,23,31).
What are the key properties of N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide?
N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]oxyethyl]-1-(6-methylpyridazin-3-yl)piperidine-3-carboxamide is sourced from PubChem (CID 121118648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).