2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

C26H31FN6O — CID 134576902

IUPAC2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCc1nnc(N(C)C)c2nn(-c3ccccc3OC(CCNCCF)c3ccccc3)c(C)c12
InChIInChI=1S/C26H31FN6O/c1-18-24-19(2)33(31-25(24)26(30-29-18)32(3)4)21-12-8-9-13-23(21)34-22(14-16-28-17-15-27)20-10-6-5-7-11-20/h5-13,22,28H,14-17H2,1-4H3
InChIKeyZUBLVDGNDOBTSM-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.57
Rot. Bonds10

About 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134576902) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134576902
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCc1nnc(N(C)C)c2nn(-c3ccccc3OC(CCNCCF)c3ccccc3)c(C)c12
InChIInChI=1S/C26H31FN6O/c1-18-24-19(2)33(31-25(24)26(30-29-18)32(3)4)21-12-8-9-13-23(21)34-22(14-16-28-17-15-27)20-10-6-5-7-11-20/h5-13,22,28H,14-17H2,1-4H3
InChIKeyZUBLVDGNDOBTSM-UHFFFAOYSA-N
XLogP4.57
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134576902) is 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is Cc1nnc(N(C)C)c2nn(-c3ccccc3OC(CCNCCF)c3ccccc3)c(C)c12.
What is the InChIKey of 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is ZUBLVDGNDOBTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-18-24-19(2)33(31-25(24)26(30-29-18)32(3)4)21-12-8-9-13-23(21)34-22(14-16-28-17-15-27)20-10-6-5-7-11-20/h5-13,22,28H,14-17H2,1-4H3.
What are the key properties of 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 462.57 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(2-fluoroethylamino)-1-phenylpropoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134576902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).