[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate

C27H37N7O2 — CID 126569591

IUPAC[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate
SMILESCCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nc(C3CCC(OC(C)=O)CC3)n2n1
InChIInChI=1S/C27H37N7O2/c1-3-4-13-29-27-30-18-24-25(20-5-9-22(10-6-20)33-16-14-28-15-17-33)31-26(34(24)32-27)21-7-11-23(12-8-21)36-19(2)35/h5-6,9-10,18,21,23,28H,3-4,7-8,11-17H2,1-2H3,(H,29,32)
InChIKeyZBNYJYVCJYDLBA-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.00
Rot. Bonds8

About [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate

[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate (PubChem CID 126569591) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate
PubChem CID126569591
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate
SMILESCCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nc(C3CCC(OC(C)=O)CC3)n2n1
InChIInChI=1S/C27H37N7O2/c1-3-4-13-29-27-30-18-24-25(20-5-9-22(10-6-20)33-16-14-28-15-17-33)31-26(34(24)32-27)21-7-11-23(12-8-21)36-19(2)35/h5-6,9-10,18,21,23,28H,3-4,7-8,11-17H2,1-2H3,(H,29,32)
InChIKeyZBNYJYVCJYDLBA-UHFFFAOYSA-N
XLogP4.00
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211
1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944070
N-butyl-5-(4-fluorophenyl)-7-(4-nitrosocyclohexyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 123923344
4-[6-(butylamino)-3-(4-piperazin-1-ylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;ethyl 2-[2-[2-[2-[2-[4-[4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]acetate;ethyl 2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]acetate
CID 167607070
4-[[2-(butylamino)-5-[5-(1,2,3,6-tetrahydropyridin-4-yl)-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 118439848
[4-[[3-(butylamino)-8-(4-methylpiperazin-1-yl)-6-oxopyrimido[4,5-c]isoquinolin-5-yl]methyl]cyclohexyl] carbamate
CID 138504125
1-[3-cyclopropyl-8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]imidazo[1,5-a]pyridin-1-yl]ethanone
CID 137497390
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588
4-[3-[4-(azetidin-1-ylsulfonyl)phenyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 71289225
4-[2-(2-methoxyethylamino)-5-(2-morpholin-4-yl-4-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 155178724
ethyl 4-[[2-(butylamino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112883042

Frequently Asked Questions

What is the IUPAC name of [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate?
The IUPAC name of [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate (CID 126569591) is [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate.
What is the SMILES notation for [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate?
The canonical SMILES for [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate is CCCCNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nc(C3CCC(OC(C)=O)CC3)n2n1.
What is the InChIKey of [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate?
The InChIKey is ZBNYJYVCJYDLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-4-13-29-27-30-18-24-25(20-5-9-22(10-6-20)33-16-14-28-15-17-33)31-26(34(24)32-27)21-7-11-23(12-8-21)36-19(2)35/h5-6,9-10,18,21,23,28H,3-4,7-8,11-17H2,1-2H3,(H,29,32).
What are the key properties of [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate?
[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate has a molecular weight of 491.64 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate is sourced from PubChem (CID 126569591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).