1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one

C24H24N4O2 — CID 158274182

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1
InChIInChI=1S/C24H24N4O2/c1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27)
InChIKeyQSVMAOIVFROKRE-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.92
Rot. Bonds6

About 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one (PubChem CID 158274182) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
PubChem CID158274182
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1
InChIInChI=1S/C24H24N4O2/c1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27)
InChIKeyQSVMAOIVFROKRE-UHFFFAOYSA-N
XLogP2.92
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 157095646
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-[4-(3-ethynylanilino)quinazolin-6-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]propan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)butan-2-one;1-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 158274181
4-(2,4-difluorophenyl)-1-[4-(3-ethynylanilino)quinazolin-6-yl]butan-2-one
CID 160515348
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 44599964
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)imidazol-2-one
CID 46176511
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one (CID 158274182) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one is C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCC(O)CC4)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one?
The InChIKey is QSVMAOIVFROKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-2-17-4-3-5-19(12-17)27-24-22-14-18(6-7-23(22)25-16-26-24)13-21(30)15-28-10-8-20(29)9-11-28/h1,3-7,12,14,16,20,29H,8-11,13,15H2,(H,25,26,27).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one has a molecular weight of 400.48 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one is sourced from PubChem (CID 158274182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).