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

C25H28N6O — CID 91299879

IUPACN-[4-(3-ethenylanilino)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/C25H28N6O/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/h3-8,11-12,16,18,23H,1,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyBEIBPYGKIDOQJX-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.59
Rot. Bonds6

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

N-[4-(3-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide (PubChem CID 91299879) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is N-[4-(3-ethenylanilino)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-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide
PubChem CID91299879
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC NameN-[4-(3-ethenylanilino)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/C25H28N6O/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/h3-8,11-12,16,18,23H,1,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29)
InChIKeyBEIBPYGKIDOQJX-UHFFFAOYSA-N
XLogP3.59
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
N-[4-(3-ethynylanilino)quinazolin-6-yl]-2-(4-heptan-4-ylpiperazin-1-yl)acetamide
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N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
(3aS,6aS)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 66631558
N-[4-[3-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
CID 121273488
2-[4-[2-[4-amino-3-(4-chlorophenyl)indazol-1-yl]ethyl]piperazin-1-yl]-N-[4-(3-chloroanilino)quinazolin-6-yl]acetamide
CID 25242644
N-(3-ethenylphenyl)-6,7-dimethoxyquinazolin-4-amine
CID 24936078
4-N-(3-ethenylphenyl)-7-methoxyquinazoline-4,6-diamine
CID 127255387
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethenylanilino)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-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide (CID 91299879) is N-[4-(3-ethenylanilino)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-ethenylanilino)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-ethenylanilino)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-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
The InChIKey is BEIBPYGKIDOQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/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/h3-8,11-12,16,18,23H,1,9-10,13-15H2,2H3,(H,28,32)(H,26,27,29).
What are the key properties of N-[4-(3-ethenylanilino)quinazolin-6-yl]-2-(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)acetamide?
N-[4-(3-ethenylanilino)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 428.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethenylanilino)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 91299879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).