4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol

C23H20F5N5O — CID 156557826

IUPAC4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)c(F)ccc21
InChIInChI=1S/C23H20F5N5O/c1-12(29)33-17-5-4-16(25)20(28)19(17)21(31-22(33)30)32(11-18(26)27)15-9-13(8-14(24)10-15)6-7-23(2,3)34/h4-5,8-10,18,29-30,34H,11H2,1-3H3/b29-12+,30-22+
InChIKeyRILYAGXRJNSWTH-ACTGYWFYSA-N
MW477.44 g/mol
LogP4.30
Rot. Bonds4

About 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol

4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol (PubChem CID 156557826) has the molecular formula C23H20F5N5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
PubChem CID156557826
Molecular FormulaC23H20F5N5O
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol
SMILES[H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)c(F)ccc21
InChIInChI=1S/C23H20F5N5O/c1-12(29)33-17-5-4-16(25)20(28)19(17)21(31-22(33)30)32(11-18(26)27)15-9-13(8-14(24)10-15)6-7-23(2,3)34/h4-5,8-10,18,29-30,34H,11H2,1-3H3/b29-12+,30-22+
InChIKeyRILYAGXRJNSWTH-ACTGYWFYSA-N
XLogP4.30
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.44
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol (CID 156557826) is 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol is [H]/N=C(\C)n1/c(=N/[H])nc(N(CC(F)F)c2cc(F)cc(C#CC(C)(C)O)c2)c2c(F)c(F)ccc21.
What is the InChIKey of 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
The InChIKey is RILYAGXRJNSWTH-ACTGYWFYSA-N. The full InChI is InChI=1S/C23H20F5N5O/c1-12(29)33-17-5-4-16(25)20(28)19(17)21(31-22(33)30)32(11-18(26)27)15-9-13(8-14(24)10-15)6-7-23(2,3)34/h4-5,8-10,18,29-30,34H,11H2,1-3H3/b29-12+,30-22+.
What are the key properties of 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol?
4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol has a molecular weight of 477.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,2-difluoroethyl-(1-ethanimidoyl-5,6-difluoro-2-iminoquinazolin-4-yl)amino]-5-fluorophenyl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).