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

C26H29N5O — CID 157095646

IUPAC1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(C)C)CC4)cc23)c1
InChIInChI=1S/C26H29N5O/c1-4-20-6-5-7-22(14-20)29-26-24-16-21(8-9-25(24)27-18-28-26)15-23(32)17-30-10-12-31(13-11-30)19(2)3/h1,5-9,14,16,18-19H,10-13,15,17H2,2-3H3,(H,27,28,29)
InChIKeyOJAGRINRWYGJLF-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.49
Rot. Bonds7

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

1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one (PubChem CID 157095646) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
PubChem CID157095646
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
SMILESC#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(C)C)CC4)cc23)c1
InChIInChI=1S/C26H29N5O/c1-4-20-6-5-7-22(14-20)29-26-24-16-21(8-9-25(24)27-18-28-26)15-23(32)17-30-10-12-31(13-11-30)19(2)3/h1,5-9,14,16,18-19H,10-13,15,17H2,2-3H3,(H,27,28,29)
InChIKeyOJAGRINRWYGJLF-UHFFFAOYSA-N
XLogP3.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.49
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-methylpiperazin-1-yl)propan-2-one
CID 157095642
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
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
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
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)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
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-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 59142799
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
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-propan-2-ylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one (CID 157095646) is 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one is C#Cc1cccc(Nc2ncnc3ccc(CC(=O)CN4CCN(C(C)C)CC4)cc23)c1.
What is the InChIKey of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one?
The InChIKey is OJAGRINRWYGJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-4-20-6-5-7-22(14-20)29-26-24-16-21(8-9-25(24)27-18-28-26)15-23(32)17-30-10-12-31(13-11-30)19(2)3/h1,5-9,14,16,18-19H,10-13,15,17H2,2-3H3,(H,27,28,29).
What are the key properties of 1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one?
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one has a molecular weight of 427.55 g/mol, XLogP of 3.49, 7 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-propan-2-ylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 157095646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).