(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate

C21H16F3N5O4 — CID 87714826

IUPAC(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate
SMILESCOc1ccc(-c2cc3nc(N)nc(N)c3c3ccn(C)c23)c(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O4/c1-29-6-5-11-15-14(27-20(26)28-17(15)25)8-12(16(11)29)10-4-3-9(32-2)7-13(10)18(30)33-19(31)21(22,23)24/h3-8H,1-2H3,(H4,25,26,27,28)
InChIKeyAYJZDBZECUIZOJ-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.21
Rot. Bonds3

About (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate

(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate (PubChem CID 87714826) has the molecular formula C21H16F3N5O4 and a molecular weight of 459.38 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate
PubChem CID87714826
Molecular FormulaC21H16F3N5O4
Molecular Weight459.38 g/mol
Exact Mass459.12
IUPAC Name(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate
SMILESCOc1ccc(-c2cc3nc(N)nc(N)c3c3ccn(C)c23)c(C(=O)OC(=O)C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O4/c1-29-6-5-11-15-14(27-20(26)28-17(15)25)8-12(16(11)29)10-4-3-9(32-2)7-13(10)18(30)33-19(31)21(22,23)24/h3-8H,1-2H3,(H4,25,26,27,28)
InChIKeyAYJZDBZECUIZOJ-UHFFFAOYSA-N
XLogP3.21
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate (CID 87714826) is (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate is COc1ccc(-c2cc3nc(N)nc(N)c3c3ccn(C)c23)c(C(=O)OC(=O)C(F)(F)F)c1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate?
The InChIKey is AYJZDBZECUIZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O4/c1-29-6-5-11-15-14(27-20(26)28-17(15)25)8-12(16(11)29)10-4-3-9(32-2)7-13(10)18(30)33-19(31)21(22,23)24/h3-8H,1-2H3,(H4,25,26,27,28).
What are the key properties of (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate?
(2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate has a molecular weight of 459.38 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-(1,3-diamino-7-methylpyrrolo[3,2-f]quinazolin-6-yl)-5-methoxybenzoate is sourced from PubChem (CID 87714826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).