7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine

C27H30N4O — CID 58998108

IUPAC7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(C#CC(C)(C)N(C)CCC)cc23)c1
InChIInChI=1S/C27H30N4O/c1-7-15-31(6)27(4,5)14-13-21-17-23-24(18-25(21)32-9-3)28-19-29-26(23)30-22-12-10-11-20(8-2)16-22/h2,10-12,16-19H,7,9,15H2,1,3-6H3,(H,28,29,30)
InChIKeyPWVKKVQIGFKLCT-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.23
Rot. Bonds7

About 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine

7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine (PubChem CID 58998108) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine.

Molecular Properties

Compound Name7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine
PubChem CID58998108
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(C#CC(C)(C)N(C)CCC)cc23)c1
InChIInChI=1S/C27H30N4O/c1-7-15-31(6)27(4,5)14-13-21-17-23-24(18-25(21)32-9-3)28-19-29-26(23)30-22-12-10-11-20(8-2)16-22/h2,10-12,16-19H,7,9,15H2,1,3-6H3,(H,28,29,30)
InChIKeyPWVKKVQIGFKLCT-UHFFFAOYSA-N
XLogP5.23
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-[2-isocyanoethyl(methyl)amino]-3-methylbut-1-ynyl]quinazolin-4-amine
CID 58998085
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
6-(2-chloroethoxy)-N-(3-ethynylphenyl)-7-propoxyquinazolin-4-amine
CID 154677809
1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
CID 89320952
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
7-ethoxy-4-(3-ethynylanilino)quinazolin-6-ol
CID 134817524
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
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
2-[4-(3-ethynylanilino)-7-(2-hydroxyethoxy)quinazolin-6-yl]oxyethanol;2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethanol
CID 87387764
O-[2-[4-(3-ethynylanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxyethyl]hydroxylamine
CID 154688486

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine?
The IUPAC name of 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine (CID 58998108) is 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine.
What is the SMILES notation for 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine?
The canonical SMILES for 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine is C#Cc1cccc(Nc2ncnc3cc(OCC)c(C#CC(C)(C)N(C)CCC)cc23)c1.
What is the InChIKey of 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine?
The InChIKey is PWVKKVQIGFKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-7-15-31(6)27(4,5)14-13-21-17-23-24(18-25(21)32-9-3)28-19-29-26(23)30-22-12-10-11-20(8-2)16-22/h2,10-12,16-19H,7,9,15H2,1,3-6H3,(H,28,29,30).
What are the key properties of 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine?
7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine has a molecular weight of 426.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine is sourced from PubChem (CID 58998108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).