N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide

C23H20N4O3 — CID 53312253

IUPACN-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
SMILES[2H]C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=C)cc23)c1
InChIInChI=1S/C23H20N4O3/c1-3-15-6-5-7-16(10-15)26-23-18-11-20(27-22(28)4-2)21(12-19(18)24-14-25-23)30-17-8-9-29-13-17/h1,4-7,10-12,14,17H,2,8-9,13H2,(H,27,28)(H,24,25,26)/i1D
InChIKeyLLMGJBSMLIPQLV-MICDWDOJSA-N
MW401.44 g/mol
LogP3.65
Rot. Bonds6

About N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide

N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 53312253) has the molecular formula C23H20N4O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
PubChem CID53312253
Molecular FormulaC23H20N4O3
Molecular Weight401.44 g/mol
Exact Mass401.16
IUPAC NameN-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
SMILES[2H]C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=C)cc23)c1
InChIInChI=1S/C23H20N4O3/c1-3-15-6-5-7-16(10-15)26-23-18-11-20(27-22(28)4-2)21(12-19(18)24-14-25-23)30-17-8-9-29-13-17/h1,4-7,10-12,14,17H,2,8-9,13H2,(H,27,28)(H,24,25,26)/i1D
InChIKeyLLMGJBSMLIPQLV-MICDWDOJSA-N
XLogP3.65
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide with MolForge

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Related Compounds

N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
4-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)-N-[4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 123572435
3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
CID 163593949
(E)-4-(diethylamino)-N-[4-(3-ethynyl-4-methylanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]but-2-enamide
CID 118045091
1-amino-3-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]urea
CID 174996184
[2-[[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-yloxy)quinazolin-6-yl]amino]-2-oxoethyl]phosphonic acid
CID 69436478
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-3-(dimethylamino)prop-2-enamide
CID 66556963
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 97041548
(E)-N-[3-cyano-4-(3-ethynylanilino)-7-(oxolan-3-yloxy)quinolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 89496454
4-[bis(2-hydroxyethyl)amino]-N-[3-cyano-4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinolin-6-yl]but-2-enamide
CID 123643501
(E)-4-(dimethylamino)-N-[4-[4-[(3-fluorophenyl)methoxy]anilino]-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]but-2-enamide
CID 122191935

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide (CID 53312253) is N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide is [2H]C#Cc1cccc(Nc2ncnc3cc(OC4CCOC4)c(NC(=O)C=C)cc23)c1.
What is the InChIKey of N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is LLMGJBSMLIPQLV-MICDWDOJSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-3-15-6-5-7-16(10-15)26-23-18-11-20(27-22(28)4-2)21(12-19(18)24-14-25-23)30-17-8-9-29-13-17/h1,4-7,10-12,14,17H,2,8-9,13H2,(H,27,28)(H,24,25,26)/i1D.
What are the key properties of N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide?
N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 401.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 53312253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).