N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine

C28H26N4O — CID 22985695

IUPACN-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#C[C@@H]4CCCNC4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C28H26N4O/c1-20-16-23(12-14-27(20)33-24-7-3-2-4-8-24)32-28-25-17-21(11-13-26(25)30-19-31-28)9-10-22-6-5-15-29-18-22/h2-4,7-8,11-14,16-17,19,22,29H,5-6,15,18H2,1H3,(H,30,31,32)/t22-/m0/s1
InChIKeyIGMLBYRCRPUJBY-QFIPXVFZSA-N
MW434.54 g/mol
LogP5.83
Rot. Bonds4

About N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine

N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine (PubChem CID 22985695) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
PubChem CID22985695
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC NameN-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc(C#C[C@@H]4CCCNC4)cc23)ccc1Oc1ccccc1
InChIInChI=1S/C28H26N4O/c1-20-16-23(12-14-27(20)33-24-7-3-2-4-8-24)32-28-25-17-21(11-13-26(25)30-19-31-28)9-10-22-6-5-15-29-18-22/h2-4,7-8,11-14,16-17,19,22,29H,5-6,15,18H2,1H3,(H,30,31,32)/t22-/m0/s1
InChIKeyIGMLBYRCRPUJBY-QFIPXVFZSA-N
XLogP5.83
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(3-methyl-4-pyridin-3-yloxyphenyl)-6-(2-piperidin-4-ylethynyl)quinazolin-4-amine
CID 10160134
N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 22484149
6-[2-[1-(2-aminoethyl)piperidin-3-yl]ethynyl]-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 54065044
7-methoxy-N-(3-methoxy-4-phenoxyphenyl)-6-(2-piperidin-3-ylethynyl)quinazolin-4-amine
CID 70034685
6-(3-aminobut-1-ynyl)-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 18616753
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
3-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 18616393
1-[5-[2-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]ethynyl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 18616727
2-methyl-4-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]but-3-yn-2-ol
CID 22484359
2-ethynyl-N-(3-methyl-4-phenoxyphenyl)-6-piperidin-3-ylquinazolin-4-amine
CID 151035556
methyl 4-[3-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]prop-2-ynyl]piperazine-1-carboxylate
CID 174382691
6-(3-aminobut-1-ynyl)-N-(3-methoxy-4-phenoxyphenyl)quinazolin-4-amine
CID 139930661

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine?
The IUPAC name of N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine (CID 22985695) is N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine.
What is the SMILES notation for N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine?
The canonical SMILES for N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(C#C[C@@H]4CCCNC4)cc23)ccc1Oc1ccccc1.
What is the InChIKey of N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine?
The InChIKey is IGMLBYRCRPUJBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O/c1-20-16-23(12-14-27(20)33-24-7-3-2-4-8-24)32-28-25-17-21(11-13-26(25)30-19-31-28)9-10-22-6-5-15-29-18-22/h2-4,7-8,11-14,16-17,19,22,29H,5-6,15,18H2,1H3,(H,30,31,32)/t22-/m0/s1.
What are the key properties of N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine?
N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine has a molecular weight of 434.54 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-phenoxyphenyl)-6-[2-[(3S)-piperidin-3-yl]ethynyl]quinazolin-4-amine is sourced from PubChem (CID 22985695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).