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

C26H27N5O2 — CID 158033595

IUPAC2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(CC(=O)N4CC5CN(C)CC5C4)cc23)c1
InChIInChI=1S/C26H27N5O2/c1-4-17-6-5-7-21(8-17)29-26-22-9-18(24(33-3)11-23(22)27-16-28-26)10-25(32)31-14-19-12-30(2)13-20(19)15-31/h1,5-9,11,16,19-20H,10,12-15H2,2-3H3,(H,27,28,29)
InChIKeyATXMEUNXULODGF-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.93
Rot. Bonds5

About 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

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 (PubChem CID 158033595) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID158033595
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-1-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESC#Cc1cccc(Nc2ncnc3cc(OC)c(CC(=O)N4CC5CN(C)CC5C4)cc23)c1
InChIInChI=1S/C26H27N5O2/c1-4-17-6-5-7-21(8-17)29-26-22-9-18(24(33-3)11-23(22)27-16-28-26)10-25(32)31-14-19-12-30(2)13-20(19)15-31/h1,5-9,11,16,19-20H,10,12-15H2,2-3H3,(H,27,28,29)
InChIKeyATXMEUNXULODGF-UHFFFAOYSA-N
XLogP2.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 59142757
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]piperidine-1-carboxamide
CID 44600598
(3aR,6aR)-N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
CID 87083548
N-[[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]methyl]octanamide
CID 143782893
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
N-(3-ethynylphenyl)-7-(2-methoxyethoxy)-6-(2-(111C)methoxyethoxy)quinazolin-4-amine
CID 44625620
methyl 4-[7-ethoxy-4-(3-ethynylanilino)quinazolin-6-yl]oxypiperidine-1-carboxylate
CID 58896691
N-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-N'-hydroxypentanediamide
CID 24945370
N-(3-ethynylphenyl)-7-methoxy-6-[1-(2-methoxyethyl)piperidin-4-yl]oxyquinazolin-4-amine
CID 150282536
2-[4-(3-ethynylanilino)-7-methoxyquinazolin-6-yl]-2,4-dimethylpiperazine-1-carboxylic acid
CID 151576417
N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;silver
CID 175128959
7-[4-(3-ethynylanilino)-6-methoxyquinazolin-7-yl]oxy-1-hydroxyheptan-2-one
CID 58172517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cccc(Nc2ncnc3cc(OC)c(CC(=O)N4CC5CN(C)CC5C4)cc23)c1.
What is the InChIKey of 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?
The InChIKey is ATXMEUNXULODGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-4-17-6-5-7-21(8-17)29-26-22-9-18(24(33-3)11-23(22)27-16-28-26)10-25(32)31-14-19-12-30(2)13-20(19)15-31/h1,5-9,11,16,19-20H,10,12-15H2,2-3H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 441.54 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158033595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).