4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile

C29H23N7O2 — CID 89447430

IUPAC4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile
SMILESCOc1cc(OC)cc(N(CC#Cc2ccnc(C#N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C29H23N7O2/c1-35-19-21(17-33-35)29-18-32-27-7-6-23(14-28(27)34-29)36(24-12-25(37-2)15-26(13-24)38-3)10-4-5-20-8-9-31-22(11-20)16-30/h6-9,11-15,17-19H,10H2,1-3H3
InChIKeyCPRHXRHXANOZCR-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.50
Rot. Bonds6

About 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile

4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile (PubChem CID 89447430) has the molecular formula C29H23N7O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile
PubChem CID89447430
Molecular FormulaC29H23N7O2
Molecular Weight501.55 g/mol
Exact Mass501.19
IUPAC Name4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile
SMILESCOc1cc(OC)cc(N(CC#Cc2ccnc(C#N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C29H23N7O2/c1-35-19-21(17-33-35)29-18-32-27-7-6-23(14-28(27)34-29)36(24-12-25(37-2)15-26(13-24)38-3)10-4-5-20-8-9-31-22(11-20)16-30/h6-9,11-15,17-19H,10H2,1-3H3
InChIKeyCPRHXRHXANOZCR-UHFFFAOYSA-N
XLogP4.50
TPSA101.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile (CID 89447430) is 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile is COc1cc(OC)cc(N(CC#Cc2ccnc(C#N)c2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile?
The InChIKey is CPRHXRHXANOZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2/c1-35-19-21(17-33-35)29-18-32-27-7-6-23(14-28(27)34-29)36(24-12-25(37-2)15-26(13-24)38-3)10-4-5-20-8-9-31-22(11-20)16-30/h6-9,11-15,17-19H,10H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile?
4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile has a molecular weight of 501.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)prop-1-ynyl]pyridine-2-carbonitrile is sourced from PubChem (CID 89447430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).