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

C24H25N5O — CID 157095642

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H25N5O/c1-3-18-5-4-6-20(13-18)27-24-22-15-19(7-8-23(22)25-17-26-24)14-21(30)16-29-11-9-28(2)10-12-29/h1,4-8,13,15,17H,9-12,14,16H2,2H3,(H,25,26,27)
InChIKeyQDQWYNBGWAGFNY-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.71
Rot. Bonds6

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

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 157095642) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
PubChem CID157095642
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H25N5O/c1-3-18-5-4-6-20(13-18)27-24-22-15-19(7-8-23(22)25-17-26-24)14-21(30)16-29-11-9-28(2)10-12-29/h1,4-8,13,15,17H,9-12,14,16H2,2H3,(H,25,26,27)
InChIKeyQDQWYNBGWAGFNY-UHFFFAOYSA-N
XLogP2.71
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
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-propan-2-ylpiperazin-1-yl)propan-2-one
CID 157095646
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
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
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
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
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one (CID 157095642) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one is C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C)CC4)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is QDQWYNBGWAGFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-3-18-5-4-6-20(13-18)27-24-22-15-19(7-8-23(22)25-17-26-24)14-21(30)16-29-11-9-28(2)10-12-29/h1,4-8,13,15,17H,9-12,14,16H2,2H3,(H,25,26,27).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one has a molecular weight of 399.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 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-methylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 157095642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).