9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one

C30H33N5O2 — CID 143782824

IUPAC9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(Cc4cnc(CCCCCCC(=O)CC)[nH]4)cc23)c1
InChIInChI=1S/C30H33N5O2/c1-4-21-11-10-12-23(15-21)35-30-26-17-22(28(37-3)18-27(26)32-20-33-30)16-24-19-31-29(34-24)14-9-7-6-8-13-25(36)5-2/h1,10-12,15,17-20H,5-9,13-14,16H2,2-3H3,(H,31,34)(H,32,33,35)
InChIKeyDTDMQIRRFVWAMT-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.15
Rot. Bonds13

About 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one

9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one (PubChem CID 143782824) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one.

Molecular Properties

Compound Name9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one
PubChem CID143782824
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(Cc4cnc(CCCCCCC(=O)CC)[nH]4)cc23)c1
InChIInChI=1S/C30H33N5O2/c1-4-21-11-10-12-23(15-21)35-30-26-17-22(28(37-3)18-27(26)32-20-33-30)16-24-19-31-29(34-24)14-9-7-6-8-13-25(36)5-2/h1,10-12,15,17-20H,5-9,13-14,16H2,2-3H3,(H,31,34)(H,32,33,35)
InChIKeyDTDMQIRRFVWAMT-UHFFFAOYSA-N
XLogP6.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one 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

8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one
CID 143782923
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
CID 58172574
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
4-chloro-6,7-dimethoxyquinazoline;N-(3-ethynylphenyl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 162132329
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one?
The IUPAC name of 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one (CID 143782824) is 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one.
What is the SMILES notation for 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one?
The canonical SMILES for 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(Cc4cnc(CCCCCCC(=O)CC)[nH]4)cc23)c1.
What is the InChIKey of 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one?
The InChIKey is DTDMQIRRFVWAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-4-21-11-10-12-23(15-21)35-30-26-17-22(28(37-3)18-27(26)32-20-33-30)16-24-19-31-29(34-24)14-9-7-6-8-13-25(36)5-2/h1,10-12,15,17-20H,5-9,13-14,16H2,2-3H3,(H,31,34)(H,32,33,35).
What are the key properties of 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one?
9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one has a molecular weight of 495.63 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one is sourced from PubChem (CID 143782824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).