N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide

C25H26N6O — CID 44599964

IUPACN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CC5CCN(C)C5C4)cc23)c1
InChIInChI=1S/C25H26N6O/c1-3-17-5-4-6-19(11-17)29-25-21-12-20(7-8-22(21)26-16-27-25)28-24(32)15-31-13-18-9-10-30(2)23(18)14-31/h1,4-8,11-12,16,18,23H,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyDAOLXCVJPJJZJH-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.93
Rot. Bonds5

About N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide

N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide (PubChem CID 44599964) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
PubChem CID44599964
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC NameN-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
SMILESC#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CC5CCN(C)C5C4)cc23)c1
InChIInChI=1S/C25H26N6O/c1-3-17-5-4-6-19(11-17)29-25-21-12-20(7-8-22(21)26-16-27-25)28-24(32)15-31-13-18-9-10-30(2)23(18)14-31/h1,4-8,11-12,16,18,23H,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyDAOLXCVJPJJZJH-UHFFFAOYSA-N
XLogP2.93
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.93
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

N-[4-(3-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
CID 91299879
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
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N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
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N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propan-2-one
CID 157095642
N-[4-(3-ethynylanilino)quinazolin-6-yl]thiophene-2-carboxamide
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1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-hydroxypiperidin-1-yl)propan-2-one
CID 158274182
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
1-butyl-1-ethyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]urea
CID 46176084
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(4-propan-2-ylpiperazin-1-yl)propan-2-one
CID 157095646
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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
The IUPAC name of 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) is N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide.
What is the SMILES notation for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
The canonical SMILES for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide is C#Cc1cccc(Nc2ncnc3ccc(NC(=O)CN4CC5CCN(C)C5C4)cc23)c1.
What is the InChIKey of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
The InChIKey is DAOLXCVJPJJZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-3-17-5-4-6-19(11-17)29-25-21-12-20(7-8-22(21)26-16-27-25)28-24(32)15-31-13-18-9-10-30(2)23(18)14-31/h1,4-8,11-12,16,18,23H,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide is sourced from PubChem (CID 44599964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).