N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C24H28N6O — CID 143921719

IUPACN-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCc1cccc(Nc2ncnc3ccc(NC(=O)N4CC5CN(C)CC5C4)cc23)c1
InChIInChI=1S/C24H28N6O/c1-3-16-5-4-6-19(9-16)27-23-21-10-20(7-8-22(21)25-15-26-23)28-24(31)30-13-17-11-29(2)12-18(17)14-30/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyDJSZDMPFLHEEDF-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.96
Rot. Bonds4

About N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 143921719) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID143921719
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC NameN-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCCc1cccc(Nc2ncnc3ccc(NC(=O)N4CC5CN(C)CC5C4)cc23)c1
InChIInChI=1S/C24H28N6O/c1-3-16-5-4-6-19(9-16)27-23-21-10-20(7-8-22(21)25-15-26-23)28-24(31)30-13-17-11-29(2)12-18(17)14-30/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,28,31)(H,25,26,27)
InChIKeyDJSZDMPFLHEEDF-UHFFFAOYSA-N
XLogP3.96
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622
(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
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
1-N-(3-ethylphenyl)pyrrolidine-1,3,4-tricarboxamide
CID 126815827
6,7-diethoxy-N-(3-ethylphenyl)quinazolin-4-amine;hydrochloride
CID 68570553
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
N-(3-chlorophenyl)-6-ethylquinazolin-4-amine
CID 21002612
N-[4-(3-methylanilino)quinazolin-6-yl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 143921739
(9aS)-N-(3-ethylphenyl)-8-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxamide
CID 98743883
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-[[2-(dipropylamino)acetyl]amino]anilino]quinazolin-6-yl]propanamide
CID 141404276
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 143921719) is N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CCc1cccc(Nc2ncnc3ccc(NC(=O)N4CC5CN(C)CC5C4)cc23)c1.
What is the InChIKey of N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is DJSZDMPFLHEEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c1-3-16-5-4-6-19(9-16)27-23-21-10-20(7-8-22(21)25-15-26-23)28-24(31)30-13-17-11-29(2)12-18(17)14-30/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,28,31)(H,25,26,27).
What are the key properties of N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethylanilino)quinazolin-6-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 143921719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).