methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

C19H26F2N6O2 — CID 166877667

IUPACmethyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3nc(/C(=C/N)N(C)N)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C19H26F2N6O2/c1-26(23)14(7-22)17-24-16-10(4-3-5-19(16,20)21)18(25-17)27-8-12-11(13(12)9-27)6-15(28)29-2/h7,11-13H,3-6,8-9,22-23H2,1-2H3/b14-7-
InChIKeyPTEKBQXIZUPHQN-AUWJEWJLSA-N
MW408.45 g/mol
LogP1.21
Rot. Bonds5

About methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate

methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (PubChem CID 166877667) has the molecular formula C19H26F2N6O2 and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
PubChem CID166877667
Molecular FormulaC19H26F2N6O2
Molecular Weight408.45 g/mol
Exact Mass408.21
IUPAC Namemethyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
SMILESCOC(=O)CC1C2CN(c3nc(/C(=C/N)N(C)N)nc4c3CCCC4(F)F)CC12
InChIInChI=1S/C19H26F2N6O2/c1-26(23)14(7-22)17-24-16-10(4-3-5-19(16,20)21)18(25-17)27-8-12-11(13(12)9-27)6-15(28)29-2/h7,11-13H,3-6,8-9,22-23H2,1-2H3/b14-7-
InChIKeyPTEKBQXIZUPHQN-AUWJEWJLSA-N
XLogP1.21
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The IUPAC name of methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate (CID 166877667) is methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is COC(=O)CC1C2CN(c3nc(/C(=C/N)N(C)N)nc4c3CCCC4(F)F)CC12.
What is the InChIKey of methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
The InChIKey is PTEKBQXIZUPHQN-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H26F2N6O2/c1-26(23)14(7-22)17-24-16-10(4-3-5-19(16,20)21)18(25-17)27-8-12-11(13(12)9-27)6-15(28)29-2/h7,11-13H,3-6,8-9,22-23H2,1-2H3/b14-7-.
What are the key properties of methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate?
methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate has a molecular weight of 408.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate is sourced from PubChem (CID 166877667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).