2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine

C28H28N4O — CID 142692449

IUPAC2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine
SMILESCC(C)(COc1nc2cccnc2nc1C#Cc1ccc(CCN)cc1)Cc1ccccc1
InChIInChI=1S/C28H28N4O/c1-28(2,19-23-7-4-3-5-8-23)20-33-27-25(31-26-24(32-27)9-6-18-30-26)15-14-21-10-12-22(13-11-21)16-17-29/h3-13,18H,16-17,19-20,29H2,1-2H3
InChIKeyQBPDCFKAXHXNIP-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.57
Rot. Bonds7

About 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine

2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine (PubChem CID 142692449) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine
PubChem CID142692449
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine
SMILESCC(C)(COc1nc2cccnc2nc1C#Cc1ccc(CCN)cc1)Cc1ccccc1
InChIInChI=1S/C28H28N4O/c1-28(2,19-23-7-4-3-5-8-23)20-33-27-25(31-26-24(32-27)9-6-18-30-26)15-14-21-10-12-22(13-11-21)16-17-29/h3-13,18H,16-17,19-20,29H2,1-2H3
InChIKeyQBPDCFKAXHXNIP-UHFFFAOYSA-N
XLogP4.57
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine?
The IUPAC name of 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine (CID 142692449) is 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine?
The canonical SMILES for 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine is CC(C)(COc1nc2cccnc2nc1C#Cc1ccc(CCN)cc1)Cc1ccccc1.
What is the InChIKey of 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine?
The InChIKey is QBPDCFKAXHXNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O/c1-28(2,19-23-7-4-3-5-8-23)20-33-27-25(31-26-24(32-27)9-6-18-30-26)15-14-21-10-12-22(13-11-21)16-17-29/h3-13,18H,16-17,19-20,29H2,1-2H3.
What are the key properties of 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine?
2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine has a molecular weight of 436.56 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-(2,2-dimethyl-3-phenylpropoxy)pyrido[2,3-b]pyrazin-3-yl]ethynyl]phenyl]ethanamine is sourced from PubChem (CID 142692449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).