N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine

C25H29N3O4 — CID 123735864

IUPACN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)c(C(C)C)c23)c1
InChIInChI=1S/C25H29N3O4/c1-6-18-8-7-9-19(14-18)28-25-23-20(26-16-27-25)15-21(31-12-10-29-4)24(22(23)17(2)3)32-13-11-30-5/h1,7-9,14-17H,10-13H2,2-5H3,(H,26,27,28)
InChIKeyGXJWHZWKYQLBGB-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.53
Rot. Bonds11

About N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine

N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine (PubChem CID 123735864) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine
PubChem CID123735864
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC NameN-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)c(C(C)C)c23)c1
InChIInChI=1S/C25H29N3O4/c1-6-18-8-7-9-19(14-18)28-25-23-20(26-16-27-25)15-21(31-12-10-29-4)24(22(23)17(2)3)32-13-11-30-5/h1,7-9,14-17H,10-13H2,2-5H3,(H,26,27,28)
InChIKeyGXJWHZWKYQLBGB-UHFFFAOYSA-N
XLogP4.53
TPSA74.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
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-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
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
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
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
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-ol;4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-ol;4-(3-ethynylanilino)quinazoline-6,7-diol
CID 159447068
2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl formate
CID 175022699
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]quinazolin-4-amine
CID 25235723
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(methoxymethoxymethyl)quinazolin-4-amine
CID 71296112
N-(3-ethynylphenyl)-7-(2-imidazol-1-ylethoxy)-6-(2-methoxyethoxy)quinazolin-4-amine
CID 18925101

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine?
The IUPAC name of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine (CID 123735864) is N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine?
The canonical SMILES for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)c(C(C)C)c23)c1.
What is the InChIKey of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine?
The InChIKey is GXJWHZWKYQLBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-6-18-8-7-9-19(14-18)28-25-23-20(26-16-27-25)15-21(31-12-10-29-4)24(22(23)17(2)3)32-13-11-30-5/h1,7-9,14-17H,10-13H2,2-5H3,(H,26,27,28).
What are the key properties of N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine?
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine has a molecular weight of 435.52 g/mol, XLogP of 4.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)-5-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 123735864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).