3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate

C23H23F3N7OP — CID 162721994

IUPAC3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate
SMILESC=NN(Cc1cc(P)c(/C(=N/C)OC(=C)C(F)F)cc1F)/N=C(\C)c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H23F3N7OP/c1-12(14-5-6-19-15(7-14)10-30-23(27)31-19)32-33(29-4)11-16-8-20(35)17(9-18(16)24)22(28-3)34-13(2)21(25)26/h5-10,21H,2,4,11,35H2,1,3H3,(H2,27,30,31)/b28-22-,32-12+
InChIKeyKAGMYAYHNGQJSM-QJOIMNBISA-N
MW501.45 g/mol
LogP3.87
Rot. Bonds8

About 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate

3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate (PubChem CID 162721994) has the molecular formula C23H23F3N7OP and a molecular weight of 501.45 g/mol. Its IUPAC name is 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate.

Molecular Properties

Compound Name3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate
PubChem CID162721994
Molecular FormulaC23H23F3N7OP
Molecular Weight501.45 g/mol
Exact Mass501.17
IUPAC Name3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate
SMILESC=NN(Cc1cc(P)c(/C(=N/C)OC(=C)C(F)F)cc1F)/N=C(\C)c1ccc2nc(N)ncc2c1
InChIInChI=1S/C23H23F3N7OP/c1-12(14-5-6-19-15(7-14)10-30-23(27)31-19)32-33(29-4)11-16-8-20(35)17(9-18(16)24)22(28-3)34-13(2)21(25)26/h5-10,21H,2,4,11,35H2,1,3H3,(H2,27,30,31)/b28-22-,32-12+
InChIKeyKAGMYAYHNGQJSM-QJOIMNBISA-N
XLogP3.87
TPSA101.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate?
The IUPAC name of 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate (CID 162721994) is 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate.
What is the SMILES notation for 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate?
The canonical SMILES for 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate is C=NN(Cc1cc(P)c(/C(=N/C)OC(=C)C(F)F)cc1F)/N=C(\C)c1ccc2nc(N)ncc2c1.
What is the InChIKey of 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate?
The InChIKey is KAGMYAYHNGQJSM-QJOIMNBISA-N. The full InChI is InChI=1S/C23H23F3N7OP/c1-12(14-5-6-19-15(7-14)10-30-23(27)31-19)32-33(29-4)11-16-8-20(35)17(9-18(16)24)22(28-3)34-13(2)21(25)26/h5-10,21H,2,4,11,35H2,1,3H3,(H2,27,30,31)/b28-22-,32-12+.
What are the key properties of 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate?
3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate has a molecular weight of 501.45 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroprop-1-en-2-yl 4-[[[(E)-1-(2-aminoquinazolin-6-yl)ethylideneamino]-(methylideneamino)amino]methyl]-5-fluoro-N-methyl-2-phosphanylbenzenecarboximidate is sourced from PubChem (CID 162721994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).