1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

C30H26N4O2 — CID 18616727

IUPAC1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C=C(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3c2)CCC1
InChIInChI=1S/C30H26N4O2/c1-21-17-25(13-15-29(21)36-26-8-4-3-5-9-26)33-30-27-18-23(12-14-28(27)31-20-32-30)10-11-24-7-6-16-34(19-24)22(2)35/h3-5,8-9,12-15,17-20H,6-7,16H2,1-2H3,(H,31,32,33)
InChIKeySVECTEIOAGNASD-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.35
Rot. Bonds4

About 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 18616727) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID18616727
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C=C(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3c2)CCC1
InChIInChI=1S/C30H26N4O2/c1-21-17-25(13-15-29(21)36-26-8-4-3-5-9-26)33-30-27-18-23(12-14-28(27)31-20-32-30)10-11-24-7-6-16-34(19-24)22(2)35/h3-5,8-9,12-15,17-20H,6-7,16H2,1-2H3,(H,31,32,33)
InChIKeySVECTEIOAGNASD-UHFFFAOYSA-N
XLogP6.35
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
CID 22985695
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
N-(3-methoxy-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine;N-(3-methyl-4-phenoxyphenyl)-6-[2-(1-methylsulfonylazetidin-3-yl)ethynyl]quinazolin-4-amine
CID 157353747
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
4-[3-[4-(3-methoxy-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylic acid
CID 18616768
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661
N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (CID 18616727) is 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1C=C(C#Cc2ccc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3c2)CCC1.
What is the InChIKey of 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is SVECTEIOAGNASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c1-21-17-25(13-15-29(21)36-26-8-4-3-5-9-26)33-30-27-18-23(12-14-28(27)31-20-32-30)10-11-24-7-6-16-34(19-24)22(2)35/h3-5,8-9,12-15,17-20H,6-7,16H2,1-2H3,(H,31,32,33).
What are the key properties of 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 474.56 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 18616727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).