5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide

C35H51N7O3 — CID 155714973

IUPAC5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
SMILESCC.CNC(C)=O.Cc1cc(-c2ccc3nc(C(/C=N/CC(C)(C)C)=C/N)nc(N4CCOCC4C4CC4)c3c2)cn(C)c1=O
InChIInChI=1S/C30H38N6O2.C3H7NO.C2H6/c1-19-12-22(16-35(5)29(19)37)21-8-9-25-24(13-21)28(36-10-11-38-17-26(36)20-6-7-20)34-27(33-25)23(14-31)15-32-18-30(2,3)4;1-3(5)4-2;1-2/h8-9,12-16,20,26H,6-7,10-11,17-18,31H2,1-5H3;1-2H3,(H,4,5);1-2H3/b23-14+,32-15+;;
InChIKeyQSDCYEICFLMYOB-FLKMPRHHSA-N
MW617.84 g/mol
LogP5.11
Rot. Bonds6

About 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide

5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide (PubChem CID 155714973) has the molecular formula C35H51N7O3 and a molecular weight of 617.84 g/mol. Its IUPAC name is 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide.

Molecular Properties

Compound Name5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
PubChem CID155714973
Molecular FormulaC35H51N7O3
Molecular Weight617.84 g/mol
Exact Mass617.41
IUPAC Name5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
SMILESCC.CNC(C)=O.Cc1cc(-c2ccc3nc(C(/C=N/CC(C)(C)C)=C/N)nc(N4CCOCC4C4CC4)c3c2)cn(C)c1=O
InChIInChI=1S/C30H38N6O2.C3H7NO.C2H6/c1-19-12-22(16-35(5)29(19)37)21-8-9-25-24(13-21)28(36-10-11-38-17-26(36)20-6-7-20)34-27(33-25)23(14-31)15-32-18-30(2,3)4;1-3(5)4-2;1-2/h8-9,12-16,20,26H,6-7,10-11,17-18,31H2,1-5H3;1-2H3,(H,4,5);1-2H3/b23-14+,32-15+;;
InChIKeyQSDCYEICFLMYOB-FLKMPRHHSA-N
XLogP5.11
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide?
The IUPAC name of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide (CID 155714973) is 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide.
What is the SMILES notation for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide?
The canonical SMILES for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide is CC.CNC(C)=O.Cc1cc(-c2ccc3nc(C(/C=N/CC(C)(C)C)=C/N)nc(N4CCOCC4C4CC4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide?
The InChIKey is QSDCYEICFLMYOB-FLKMPRHHSA-N. The full InChI is InChI=1S/C30H38N6O2.C3H7NO.C2H6/c1-19-12-22(16-35(5)29(19)37)21-8-9-25-24(13-21)28(36-10-11-38-17-26(36)20-6-7-20)34-27(33-25)23(14-31)15-32-18-30(2,3)4;1-3(5)4-2;1-2/h8-9,12-16,20,26H,6-7,10-11,17-18,31H2,1-5H3;1-2H3,(H,4,5);1-2H3/b23-14+,32-15+;;.
What are the key properties of 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide?
5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide has a molecular weight of 617.84 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide is sourced from PubChem (CID 155714973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).