N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide

C24H26N6O2 — CID 59142757

IUPACN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CN4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H26N6O2/c1-4-17-6-5-7-18(12-17)27-24-19-13-21(22(32-3)14-20(19)25-16-26-24)28-23(31)15-30-10-8-29(2)9-11-30/h1,5-7,12-14,16H,8-11,15H2,2-3H3,(H,28,31)(H,25,26,27)
InChIKeyIMPGTQJWQXEMPX-UHFFFAOYSA-N
MW430.51 g/mol
LogP2.55
Rot. Bonds6

About N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 59142757) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID59142757
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CN4CCN(C)CC4)cc23)c1
InChIInChI=1S/C24H26N6O2/c1-4-17-6-5-7-18(12-17)27-24-19-13-21(22(32-3)14-20(19)25-16-26-24)28-23(31)15-30-10-8-29(2)9-11-30/h1,5-7,12-14,16H,8-11,15H2,2-3H3,(H,28,31)(H,25,26,27)
InChIKeyIMPGTQJWQXEMPX-UHFFFAOYSA-N
XLogP2.55
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[1-(2-methoxyethyl)piperidin-4-ylidene]acetamide
CID 59382730
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
CID 151576417
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
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
CID 44599638
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
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
(2S)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-[(1-methylpiperidine-2-carbonyl)amino]octanediamide
CID 42600626
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide (CID 59142757) is N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide is C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)CN4CCN(C)CC4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is IMPGTQJWQXEMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-4-17-6-5-7-18(12-17)27-24-19-13-21(22(32-3)14-20(19)25-16-26-24)28-23(31)15-30-10-8-29(2)9-11-30/h1,5-7,12-14,16H,8-11,15H2,2-3H3,(H,28,31)(H,25,26,27).
What are the key properties of N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 430.51 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 59142757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).