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

C32H45N7O — CID 142176619

IUPAC1-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
SMILESC=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1.CCCCN(C)C
InChIInChI=1S/C26H30N6O.C6H15N/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;1-4-5-6-7(2)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29);4-6H2,1-3H3
InChIKeySVXWBKHZRSBIMN-UHFFFAOYSA-N
MW543.76 g/mol
LogP7.30
Rot. Bonds11

About 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

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 (PubChem CID 142176619) has the molecular formula C32H45N7O and a molecular weight of 543.76 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;N,N-dimethylbutan-1-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;N,N-dimethylbutan-1-amine
PubChem CID142176619
Molecular FormulaC32H45N7O
Molecular Weight543.76 g/mol
Exact Mass543.37
IUPAC Name1-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
SMILESC=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1.CCCCN(C)C
InChIInChI=1S/C26H30N6O.C6H15N/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;1-4-5-6-7(2)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29);4-6H2,1-3H3
InChIKeySVXWBKHZRSBIMN-UHFFFAOYSA-N
XLogP7.30
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.76
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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;N,N-dimethylbutan-1-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;N,N-dimethylbutan-1-amine (CID 142176619) is 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.
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;N,N-dimethylbutan-1-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;N,N-dimethylbutan-1-amine is C=C(Nc1ccc(-c2nn(CCCC)c3ncnc(N)c23)cc1)OC1=C(C)CC=C(C)C=C1.CCCCN(C)C.
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;N,N-dimethylbutan-1-amine?
The InChIKey is SVXWBKHZRSBIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C6H15N/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;1-4-5-6-7(2)3/h7-8,10-14,16,30H,4-6,9,15H2,1-3H3,(H2,27,28,29);4-6H2,1-3H3.
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;N,N-dimethylbutan-1-amine?
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 has a molecular weight of 543.76 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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;N,N-dimethylbutan-1-amine is sourced from PubChem (CID 142176619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).