5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one

C27H32N4O4 — CID 58172574

IUPAC5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCN(CCCC(=O)CO)C(C)C)cc23)c1
InChIInChI=1S/C27H32N4O4/c1-5-20-8-6-9-21(14-20)30-27-23-15-26(25(34-4)16-24(23)28-18-29-27)35-13-12-31(19(2)3)11-7-10-22(33)17-32/h1,6,8-9,14-16,18-19,32H,7,10-13,17H2,2-4H3,(H,28,29,30)
InChIKeyZARONWLDRMKPKC-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.79
Rot. Bonds13

About 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one

5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one (PubChem CID 58172574) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one.

Molecular Properties

Compound Name5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
PubChem CID58172574
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(OCCN(CCCC(=O)CO)C(C)C)cc23)c1
InChIInChI=1S/C27H32N4O4/c1-5-20-8-6-9-21(14-20)30-27-23-15-26(25(34-4)16-24(23)28-18-29-27)35-13-12-31(19(2)3)11-7-10-22(33)17-32/h1,6,8-9,14-16,18-19,32H,7,10-13,17H2,2-4H3,(H,28,29,30)
InChIKeyZARONWLDRMKPKC-UHFFFAOYSA-N
XLogP3.79
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one with MolForge

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Related Compounds

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
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
2,3-dihydroxybutanedioic acid;7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 25225113
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-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
ethane;N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(3-methylbutoxy)quinazolin-4-amine
CID 154677880
8-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxy-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]octan-2-one
CID 148859120
7-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyheptanal;methylamino acetate
CID 143645942
O-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]hydroxylamine
CID 155055619
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one?
The IUPAC name of 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one (CID 58172574) is 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one.
What is the SMILES notation for 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one?
The canonical SMILES for 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one is C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCN(CCCC(=O)CO)C(C)C)cc23)c1.
What is the InChIKey of 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one?
The InChIKey is ZARONWLDRMKPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-20-8-6-9-21(14-20)30-27-23-15-26(25(34-4)16-24(23)28-18-29-27)35-13-12-31(19(2)3)11-7-10-22(33)17-32/h1,6,8-9,14-16,18-19,32H,7,10-13,17H2,2-4H3,(H,28,29,30).
What are the key properties of 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one?
5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxyethyl-propan-2-ylamino]-1-hydroxypentan-2-one is sourced from PubChem (CID 58172574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).