3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline

C36H37N5O — CID 142692404

IUPAC3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline
SMILESCC(C)[C@@H](COc1nc2cccnc2nc1C#Cc1cccc(N(C)C)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H37N5O/c1-27(2)34(41(24-29-13-7-5-8-14-29)25-30-15-9-6-10-16-30)26-42-36-33(38-35-32(39-36)19-12-22-37-35)21-20-28-17-11-18-31(23-28)40(3)4/h5-19,22-23,27,34H,24-26H2,1-4H3/t34-/m1/s1
InChIKeyQHYCXUZNQNMHRO-UUWRZZSWSA-N
MW555.73 g/mol
LogP6.60
Rot. Bonds10

About 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline

3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 142692404) has the molecular formula C36H37N5O and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline
PubChem CID142692404
Molecular FormulaC36H37N5O
Molecular Weight555.73 g/mol
Exact Mass555.30
IUPAC Name3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline
SMILESCC(C)[C@@H](COc1nc2cccnc2nc1C#Cc1cccc(N(C)C)c1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H37N5O/c1-27(2)34(41(24-29-13-7-5-8-14-29)25-30-15-9-6-10-16-30)26-42-36-33(38-35-32(39-36)19-12-22-37-35)21-20-28-17-11-18-31(23-28)40(3)4/h5-19,22-23,27,34H,24-26H2,1-4H3/t34-/m1/s1
InChIKeyQHYCXUZNQNMHRO-UUWRZZSWSA-N
XLogP6.60
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline (CID 142692404) is 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline is CC(C)[C@@H](COc1nc2cccnc2nc1C#Cc1cccc(N(C)C)c1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is QHYCXUZNQNMHRO-UUWRZZSWSA-N. The full InChI is InChI=1S/C36H37N5O/c1-27(2)34(41(24-29-13-7-5-8-14-29)25-30-15-9-6-10-16-30)26-42-36-33(38-35-32(39-36)19-12-22-37-35)21-20-28-17-11-18-31(23-28)40(3)4/h5-19,22-23,27,34H,24-26H2,1-4H3/t34-/m1/s1.
What are the key properties of 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline?
3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 555.73 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2S)-2-(dibenzylamino)-3-methylbutoxy]pyrido[2,3-b]pyrazin-3-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 142692404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).