5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide

C27H39N7O — CID 71164534

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)(C)c2ccc(NC(=O)C3=NCC(C#N)N3)c(C3=CCC(C)(C)CC3)n2)CC1
InChIInChI=1S/C27H39N7O/c1-6-33-13-15-34(16-14-33)27(4,5)22-8-7-21(31-25(35)24-29-18-20(17-28)30-24)23(32-22)19-9-11-26(2,3)12-10-19/h7-9,20H,6,10-16,18H2,1-5H3,(H,29,30)(H,31,35)
InChIKeyCCTQBWATULDVNV-UHFFFAOYSA-N
MW477.66 g/mol
LogP3.38
Rot. Bonds6

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide (PubChem CID 71164534) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
PubChem CID71164534
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide
SMILESCCN1CCN(C(C)(C)c2ccc(NC(=O)C3=NCC(C#N)N3)c(C3=CCC(C)(C)CC3)n2)CC1
InChIInChI=1S/C27H39N7O/c1-6-33-13-15-34(16-14-33)27(4,5)22-8-7-21(31-25(35)24-29-18-20(17-28)30-24)23(32-22)19-9-11-26(2,3)12-10-19/h7-9,20H,6,10-16,18H2,1-5H3,(H,29,30)(H,31,35)
InChIKeyCCTQBWATULDVNV-UHFFFAOYSA-N
XLogP3.38
TPSA96.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide (CID 71164534) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide is CCN1CCN(C(C)(C)c2ccc(NC(=O)C3=NCC(C#N)N3)c(C3=CCC(C)(C)CC3)n2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
The InChIKey is CCTQBWATULDVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-6-33-13-15-34(16-14-33)27(4,5)22-8-7-21(31-25(35)24-29-18-20(17-28)30-24)23(32-22)19-9-11-26(2,3)12-10-19/h7-9,20H,6,10-16,18H2,1-5H3,(H,29,30)(H,31,35).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide has a molecular weight of 477.66 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(4-ethylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-4,5-dihydro-1H-imidazole-2-carboxamide is sourced from PubChem (CID 71164534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).