1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone

C27H31N5O2 — CID 89320952

IUPAC1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(C(C)(C)N4CCN(C(C)=O)CC4)cc23)c1
InChIInChI=1S/C27H31N5O2/c1-6-20-9-8-10-21(15-20)30-26-22-16-23(25(34-7-2)17-24(22)28-18-29-26)27(4,5)32-13-11-31(12-14-32)19(3)33/h1,8-10,15-18H,7,11-14H2,2-5H3,(H,28,29,30)
InChIKeyNZUPAOXZPRABGG-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.15
Rot. Bonds6

About 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone

1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone (PubChem CID 89320952) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
PubChem CID89320952
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone
SMILESC#Cc1cccc(Nc2ncnc3cc(OCC)c(C(C)(C)N4CCN(C(C)=O)CC4)cc23)c1
InChIInChI=1S/C27H31N5O2/c1-6-20-9-8-10-21(15-20)30-26-22-16-23(25(34-7-2)17-24(22)28-18-29-26)27(4,5)32-13-11-31(12-14-32)19(3)33/h1,8-10,15-18H,7,11-14H2,2-5H3,(H,28,29,30)
InChIKeyNZUPAOXZPRABGG-UHFFFAOYSA-N
XLogP4.15
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
7-ethoxy-N-(3-ethynylphenyl)-6-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-4-amine
CID 58896641
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
7-ethoxy-N-(3-ethynylphenyl)-6-[3-methyl-3-[methyl(propyl)amino]but-1-ynyl]quinazolin-4-amine
CID 58998108
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 158033595
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
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)-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone (CID 89320952) is 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone is C#Cc1cccc(Nc2ncnc3cc(OCC)c(C(C)(C)N4CCN(C(C)=O)CC4)cc23)c1.
What is the InChIKey of 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone?
The InChIKey is NZUPAOXZPRABGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-6-20-9-8-10-21(15-20)30-26-22-16-23(25(34-7-2)17-24(22)28-18-29-26)27(4,5)32-13-11-31(12-14-32)19(3)33/h1,8-10,15-18H,7,11-14H2,2-5H3,(H,28,29,30).
What are the key properties of 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone?
1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone has a molecular weight of 457.58 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]propan-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 89320952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).