1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C26H30N6O — CID 142176620

IUPAC1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1
InChIInChI=1S/C26H30N6O/c1-5-6-15-32-26-23(25(27)28-16-29-26)24(31-32)20-10-12-21(13-11-20)30-19(4)33-22-14-8-17(2)7-9-18(22)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29)
InChIKeyZSPWKLYDQFWTGM-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.96
Rot. Bonds8

About 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 142176620) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID142176620
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1
InChIInChI=1S/C26H30N6O/c1-5-6-15-32-26-23(25(27)28-16-29-26)24(31-32)20-10-12-21(13-11-20)30-19(4)33-22-14-8-17(2)7-9-18(22)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29)
InChIKeyZSPWKLYDQFWTGM-UHFFFAOYSA-N
XLogP5.96
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N,N-dimethylbutan-1-amine
CID 142176619
3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-1-ol
CID 66991555
butyl 4-[4-amino-3-[4-(phenylmethoxycarbonylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 172753517
3-(4-chlorophenyl)-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24866636
4-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]propyl-methylamino]-N-methylbutanamide
CID 121423010
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
1-tert-butyl-3-(4-butylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633547
3-(1-butyl-4-methoxypyrazolo[5,4-d]pyrimidin-3-yl)phenol
CID 162353028
acetic acid;N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-2-phenylacetamide
CID 86586251
3-(4-chlorophenyl)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 59633694
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
1-[4-[5-[4-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297546

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 142176620) is 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is C=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1.
What is the InChIKey of 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZSPWKLYDQFWTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-5-6-15-32-26-23(25(27)28-16-29-26)24(31-32)20-10-12-21(13-11-20)30-19(4)33-22-14-8-17(2)7-9-18(22)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29).
What are the key properties of 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 442.57 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[1-(2,5-dimethylcyclohepta-1,4,6-trien-1-yl)oxyethenylamino]phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 142176620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).