2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol

C26H27N6O+ — CID 155620818

IUPAC2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESNc1cccc(C2=C[C+]=Cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1
InChIInChI=1S/C26H27N6O/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33/h1,3-10,17-18,33H,11-16,27H2,(H,28,29,30)/q+1
InChIKeySCMVFQQSVLDQOM-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.18
Rot. Bonds6

About 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol

2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol (PubChem CID 155620818) has the molecular formula C26H27N6O+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol
PubChem CID155620818
Molecular FormulaC26H27N6O+
Molecular Weight439.54 g/mol
Exact Mass439.22
IUPAC Name2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol
SMILESNc1cccc(C2=C[C+]=Cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1
InChIInChI=1S/C26H27N6O/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33/h1,3-10,17-18,33H,11-16,27H2,(H,28,29,30)/q+1
InChIKeySCMVFQQSVLDQOM-UHFFFAOYSA-N
XLogP3.18
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol 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

Olafertinib
CID 117909640
N-(4-methylphenyl)-4-quinolin-4-ylpyrimidin-2-amine
CID 44820374
N-(4-{[(2-Methoxyethyl)amino]methyl}phenyl)-6-(Pyridin-4-Yl)quinazolin-2-Amine
CID 70702306
4-Amino-6-[1-[6-fluoro-4-(2-hydroxyethylamino)-3-phenylquinolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 49872924
Ethanol, 2-[4-(4-benzylaminoquinazolin-2-yl)piperazin-1-yl]-
CID 1158941
2-N-(3-morpholin-4-ylpropyl)pyrido[3,4-g]quinazoline-2,10-diamine
CID 137332125
N-naphthalen-1-yl-2-pyridin-4-ylquinazolin-4-amine
CID 921313
2-(4-(4-(Benzo(g)quinolin-4-ylamino)phenyl)piperazin-1-yl)ethanol
CID 182797
2-[(2-Pyridin-3-ylquinazolin-4-yl)amino]ethanol
CID 1563686
2-(4-{4-[(1-Phenylethyl)amino]quinazolin-2-yl}piperazin-1-yl)ethanol
CID 2989844
(4-(4-(Trifluoromethyl)phenylamino)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-2-yl)methanol
CID 10050089
N2-(4-morpholinophenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol (CID 155620818) is 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol is Nc1cccc(C2=C[C+]=Cc3cnc(Nc4ccc(N5CCN(CCO)CC5)cc4)nc32)c1.
What is the InChIKey of 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
The InChIKey is SCMVFQQSVLDQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N6O/c27-21-5-1-3-19(17-21)24-6-2-4-20-18-28-26(30-25(20)24)29-22-7-9-23(10-8-22)32-13-11-31(12-14-32)15-16-33/h1,3-10,17-18,33H,11-16,27H2,(H,28,29,30)/q+1.
What are the key properties of 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol?
2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol has a molecular weight of 439.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[8-(3-aminophenyl)-6H-quinazolin-6-ylium-2-yl]amino]phenyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 155620818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).