3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine

C28H36N8 — CID 143237297

IUPAC3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine
SMILESCCC(C)c1cc(C2CCCCN2CCCNCc2ccc3nccnc3c2)nc(-n2ccnc2)n1
InChIInChI=1S/C28H36N8/c1-3-21(2)24-18-26(34-28(33-24)36-16-13-30-20-36)27-7-4-5-14-35(27)15-6-10-29-19-22-8-9-23-25(17-22)32-12-11-31-23/h8-9,11-13,16-18,20-21,27,29H,3-7,10,14-15,19H2,1-2H3
InChIKeyOCPIDXAGWNDZRX-UHFFFAOYSA-N
MW484.65 g/mol
LogP4.83
Rot. Bonds10

About 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine

3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine (PubChem CID 143237297) has the molecular formula C28H36N8 and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine
PubChem CID143237297
Molecular FormulaC28H36N8
Molecular Weight484.65 g/mol
Exact Mass484.31
IUPAC Name3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine
SMILESCCC(C)c1cc(C2CCCCN2CCCNCc2ccc3nccnc3c2)nc(-n2ccnc2)n1
InChIInChI=1S/C28H36N8/c1-3-21(2)24-18-26(34-28(33-24)36-16-13-30-20-36)27-7-4-5-14-35(27)15-6-10-29-19-22-8-9-23-25(17-22)32-12-11-31-23/h8-9,11-13,16-18,20-21,27,29H,3-7,10,14-15,19H2,1-2H3
InChIKeyOCPIDXAGWNDZRX-UHFFFAOYSA-N
XLogP4.83
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine?
The IUPAC name of 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine (CID 143237297) is 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine is CCC(C)c1cc(C2CCCCN2CCCNCc2ccc3nccnc3c2)nc(-n2ccnc2)n1.
What is the InChIKey of 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine?
The InChIKey is OCPIDXAGWNDZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8/c1-3-21(2)24-18-26(34-28(33-24)36-16-13-30-20-36)27-7-4-5-14-35(27)15-6-10-29-19-22-8-9-23-25(17-22)32-12-11-31-23/h8-9,11-13,16-18,20-21,27,29H,3-7,10,14-15,19H2,1-2H3.
What are the key properties of 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine?
3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine has a molecular weight of 484.65 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-butan-2-yl-2-imidazol-1-ylpyrimidin-4-yl)piperidin-1-yl]-N-(quinoxalin-6-ylmethyl)propan-1-amine is sourced from PubChem (CID 143237297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).