N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

C26H28N8O — CID 134151089

IUPACN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc32)c1
InChIInChI=1S/C26H28N8O/c1-3-24(35)29-20-6-5-7-22(16-20)34-18-28-23-17-27-26(31-25(23)34)30-19-8-10-21(11-9-19)33-14-12-32(4-2)13-15-33/h3,5-11,16-18H,1,4,12-15H2,2H3,(H,29,35)(H,27,30,31)
InChIKeySSWVCXHMCLMGNT-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.83
Rot. Bonds7

About N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 134151089) has the molecular formula C26H28N8O and a molecular weight of 468.57 g/mol. Its IUPAC name is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID134151089
Molecular FormulaC26H28N8O
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc32)c1
InChIInChI=1S/C26H28N8O/c1-3-24(35)29-20-6-5-7-22(16-20)34-18-28-23-17-27-26(31-25(23)34)30-19-8-10-21(11-9-19)33-14-12-32(4-2)13-15-33/h3,5-11,16-18H,1,4,12-15H2,2H3,(H,29,35)(H,27,30,31)
InChIKeySSWVCXHMCLMGNT-UHFFFAOYSA-N
XLogP3.83
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.83
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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9-cyclopentyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
CID 54760383
9-cyclohexyl-N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-purine-2,8-diamine
CID 54761307
N-cyclohexyl-4-(imidazo(1,2-a)pyridin-3-yl)-N-methylpyrimidin-2-amine
CID 24801862
N-(2-methyl-1-phenylbenzimidazol-5-yl)acetamide
CID 739312
4-{2-methylimidazo[1,2-a]pyridin-3-yl}-N-phenylpyrimidin-2-amine
CID 6539009
2-Anilino-4-(imidazo[1,2-a]pyrid-3-yl)pyrimidine
CID 6539022
7-cyclohexyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646624
N-[4-(4-methylpiperazin-1-yl)phenyl]-7-(pyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646631
2-(4-((4-imidazo(1,2-a)pyridin-3-ylpyrimidin-2-yl)amino)piperidin-1-yl)-N-methylacetamide
CID 24801863

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide (CID 134151089) is N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CC)CC5)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is SSWVCXHMCLMGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O/c1-3-24(35)29-20-6-5-7-22(16-20)34-18-28-23-17-27-26(31-25(23)34)30-19-8-10-21(11-9-19)33-14-12-32(4-2)13-15-33/h3,5-11,16-18H,1,4,12-15H2,2H3,(H,29,35)(H,27,30,31).
What are the key properties of N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 468.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-ethylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 134151089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).