6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

C28H34N8 — CID 130316502

IUPAC6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESC#C/C=C(/C)C(Nc1nccn1-c1cc(Nc2ccc(N3CCN(CC)CC3)cc2)ncn1)=C(C)C
InChIInChI=1S/C28H34N8/c1-6-8-22(5)27(21(3)4)33-28-29-13-14-36(28)26-19-25(30-20-31-26)32-23-9-11-24(12-10-23)35-17-15-34(7-2)16-18-35/h1,8-14,19-20H,7,15-18H2,2-5H3,(H,29,33)(H,30,31,32)/b22-8-
InChIKeyKBKFIRUBYGPNFG-UYOCIXKTSA-N
MW482.64 g/mol
LogP4.83
Rot. Bonds8

About 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine

6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (PubChem CID 130316502) has the molecular formula C28H34N8 and a molecular weight of 482.64 g/mol. Its IUPAC name is 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
PubChem CID130316502
Molecular FormulaC28H34N8
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
SMILESC#C/C=C(/C)C(Nc1nccn1-c1cc(Nc2ccc(N3CCN(CC)CC3)cc2)ncn1)=C(C)C
InChIInChI=1S/C28H34N8/c1-6-8-22(5)27(21(3)4)33-28-29-13-14-36(28)26-19-25(30-20-31-26)32-23-9-11-24(12-10-23)35-17-15-34(7-2)16-18-35/h1,8-14,19-20H,7,15-18H2,2-5H3,(H,29,33)(H,30,31,32)/b22-8-
InChIKeyKBKFIRUBYGPNFG-UYOCIXKTSA-N
XLogP4.83
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine with MolForge

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Related Compounds

2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
ethyl 4-[[6-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 112858175
N-(3,5-dimethoxyphenyl)-3-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[4,5-c]pyridin-2-amine
CID 121347971
N-(3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]benzimidazol-2-amine
CID 121347964
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine
CID 167515267
4-[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzonitrile
CID 112866957
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340
N-(4-methylphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112862245
N-(4-fluorophenyl)-6-(2-methylimidazol-1-yl)pyrimidin-4-amine
CID 154829351

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine (CID 130316502) is 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is C#C/C=C(/C)C(Nc1nccn1-c1cc(Nc2ccc(N3CCN(CC)CC3)cc2)ncn1)=C(C)C.
What is the InChIKey of 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
The InChIKey is KBKFIRUBYGPNFG-UYOCIXKTSA-N. The full InChI is InChI=1S/C28H34N8/c1-6-8-22(5)27(21(3)4)33-28-29-13-14-36(28)26-19-25(30-20-31-26)32-23-9-11-24(12-10-23)35-17-15-34(7-2)16-18-35/h1,8-14,19-20H,7,15-18H2,2-5H3,(H,29,33)(H,30,31,32)/b22-8-.
What are the key properties of 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine?
6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine has a molecular weight of 482.64 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 130316502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).