N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide

C25H26N4O4 — CID 58294929

IUPACN-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCC(NC(=O)CO)CC4)cc23)c1
InChIInChI=1S/C25H26N4O4/c1-3-16-5-4-6-18(11-16)29-25-20-12-23(22(32-2)13-21(20)26-15-27-25)33-19-9-7-17(8-10-19)28-24(31)14-30/h1,4-6,11-13,15,17,19,30H,7-10,14H2,2H3,(H,28,31)(H,26,27,29)
InChIKeyDPQMJPOEELUVIT-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.16
Rot. Bonds7

About N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide

N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide (PubChem CID 58294929) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
PubChem CID58294929
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCC(NC(=O)CO)CC4)cc23)c1
InChIInChI=1S/C25H26N4O4/c1-3-16-5-4-6-18(11-16)29-25-20-12-23(22(32-2)13-21(20)26-15-27-25)33-19-9-7-17(8-10-19)28-24(31)14-30/h1,4-6,11-13,15,17,19,30H,7-10,14H2,2H3,(H,28,31)(H,26,27,29)
InChIKeyDPQMJPOEELUVIT-UHFFFAOYSA-N
XLogP3.16
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-hydroxy-3-methyloctan-2-one
CID 58172554
7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 58896641
N-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-methoxyacetamide
CID 25017536
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
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
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 157286240
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide (CID 58294929) is N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(OC4CCC(NC(=O)CO)CC4)cc23)c1.
What is the InChIKey of N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide?
The InChIKey is DPQMJPOEELUVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-16-5-4-6-18(11-16)29-25-20-12-23(22(32-2)13-21(20)26-15-27-25)33-19-9-7-17(8-10-19)28-24(31)14-30/h1,4-6,11-13,15,17,19,30H,7-10,14H2,2H3,(H,28,31)(H,26,27,29).
What are the key properties of N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide?
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide has a molecular weight of 446.51 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide is sourced from PubChem (CID 58294929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).