N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide

C26H30N4O2 — CID 143782893

IUPACN-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(CNC(=O)CCCCCCC)cc23)c1
InChIInChI=1S/C26H30N4O2/c1-4-6-7-8-9-13-25(31)27-17-20-15-22-23(16-24(20)32-3)28-18-29-26(22)30-21-12-10-11-19(5-2)14-21/h2,10-12,14-16,18H,4,6-9,13,17H2,1,3H3,(H,27,31)(H,28,29,30)
InChIKeyBEKGTWUPIMHPDG-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.34
Rot. Bonds11

About N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide

N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide (PubChem CID 143782893) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide.

Molecular Properties

Compound NameN-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
PubChem CID143782893
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(CNC(=O)CCCCCCC)cc23)c1
InChIInChI=1S/C26H30N4O2/c1-4-6-7-8-9-13-25(31)27-17-20-15-22-23(16-24(20)32-3)28-18-29-26(22)30-21-12-10-11-19(5-2)14-21/h2,10-12,14-16,18H,4,6-9,13,17H2,1,3H3,(H,27,31)(H,28,29,30)
InChIKeyBEKGTWUPIMHPDG-UHFFFAOYSA-N
XLogP5.34
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
9-[5-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]-1H-imidazol-2-yl]nonan-3-one
CID 143782824
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
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
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
8-[5-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1H-imidazol-2-yl]octan-3-one
CID 143782923
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino propanoate
CID 143645935
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
CID 71296112

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide?
The IUPAC name of N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide (CID 143782893) is N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide.
What is the SMILES notation for N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide?
The canonical SMILES for N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(CNC(=O)CCCCCCC)cc23)c1.
What is the InChIKey of N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide?
The InChIKey is BEKGTWUPIMHPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-4-6-7-8-9-13-25(31)27-17-20-15-22-23(16-24(20)32-3)28-18-29-26(22)30-21-12-10-11-19(5-2)14-21/h2,10-12,14-16,18H,4,6-9,13,17H2,1,3H3,(H,27,31)(H,28,29,30).
What are the key properties of N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide?
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide has a molecular weight of 430.55 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide is sourced from PubChem (CID 143782893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).