3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol

C23H23N3O4 — CID 163593949

IUPAC3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
SMILESC#Cc1cccc(Nc2ncnc3cc(O[C@@H]4CCOC4)c(OCCCO)cc23)c1
InChIInChI=1S/C23H23N3O4/c1-2-16-5-3-6-17(11-16)26-23-19-12-21(29-9-4-8-27)22(13-20(19)24-15-25-23)30-18-7-10-28-14-18/h1,3,5-6,11-13,15,18,27H,4,7-10,14H2,(H,24,25,26)/t18-/m1/s1
InChIKeyGRVNVBXPIYZZCN-GOSISDBHSA-N
MW405.45 g/mol
LogP3.28
Rot. Bonds8

About 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol

3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol (PubChem CID 163593949) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
PubChem CID163593949
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol
SMILESC#Cc1cccc(Nc2ncnc3cc(O[C@@H]4CCOC4)c(OCCCO)cc23)c1
InChIInChI=1S/C23H23N3O4/c1-2-16-5-3-6-17(11-16)26-23-19-12-21(29-9-4-8-27)22(13-20(19)24-15-25-23)30-18-7-10-28-14-18/h1,3,5-6,11-13,15,18,27H,4,7-10,14H2,(H,24,25,26)/t18-/m1/s1
InChIKeyGRVNVBXPIYZZCN-GOSISDBHSA-N
XLogP3.28
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[4-(3-ethynylanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]prop-2-enamide
CID 66555108
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-(oxolan-3-yloxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 78107854
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-[3-(2-deuterioethynyl)anilino]-7-(oxolan-3-yloxy)quinazolin-6-yl]prop-2-enamide
CID 53312253
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
6,7-bis[2-(difluoromethoxy)ethoxy]-N-(3-ethynylphenyl)quinazolin-4-amine
CID 122446160
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
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
N-[4-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-2-hydroxyacetamide
CID 58294929

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol (CID 163593949) is 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol is C#Cc1cccc(Nc2ncnc3cc(O[C@@H]4CCOC4)c(OCCCO)cc23)c1.
What is the InChIKey of 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol?
The InChIKey is GRVNVBXPIYZZCN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-16-5-3-6-17(11-16)26-23-19-12-21(29-9-4-8-27)22(13-20(19)24-15-25-23)30-18-7-10-28-14-18/h1,3,5-6,11-13,15,18,27H,4,7-10,14H2,(H,24,25,26)/t18-/m1/s1.
What are the key properties of 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol?
3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol has a molecular weight of 405.45 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethynylanilino)-7-[(3R)-oxolan-3-yl]oxyquinazolin-6-yl]oxypropan-1-ol is sourced from PubChem (CID 163593949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).