[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate

C27H25N7O8 — CID 89176242

IUPAC[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate
SMILESCCN(C(=O)OCOC(=O)/C=C/C=O)C(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C27H25N7O8/c1-4-33(27(39)41-15-40-22(36)6-5-10-35)26(38)19-13-34-23(17(19)3)24(28-14-29-34)30-20-12-18(8-7-16(20)2)25(37)31-21-9-11-42-32-21/h5-14H,4,15H2,1-3H3,(H,28,29,30)(H,31,32,37)/b6-5+
InChIKeyUHVQWVJUXTUNRT-AATRIKPKSA-N
MW575.54 g/mol
LogP3.18
Rot. Bonds10

About [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate

[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate (PubChem CID 89176242) has the molecular formula C27H25N7O8 and a molecular weight of 575.54 g/mol. Its IUPAC name is [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate.

Molecular Properties

Compound Name[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate
PubChem CID89176242
Molecular FormulaC27H25N7O8
Molecular Weight575.54 g/mol
Exact Mass575.18
IUPAC Name[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate
SMILESCCN(C(=O)OCOC(=O)/C=C/C=O)C(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C27H25N7O8/c1-4-33(27(39)41-15-40-22(36)6-5-10-35)26(38)19-13-34-23(17(19)3)24(28-14-29-34)30-20-12-18(8-7-16(20)2)25(37)31-21-9-11-42-32-21/h5-14H,4,15H2,1-3H3,(H,28,29,30)(H,31,32,37)/b6-5+
InChIKeyUHVQWVJUXTUNRT-AATRIKPKSA-N
XLogP3.18
TPSA187.33 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate?
The IUPAC name of [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate (CID 89176242) is [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate.
What is the SMILES notation for [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate?
The canonical SMILES for [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate is CCN(C(=O)OCOC(=O)/C=C/C=O)C(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C.
What is the InChIKey of [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate?
The InChIKey is UHVQWVJUXTUNRT-AATRIKPKSA-N. The full InChI is InChI=1S/C27H25N7O8/c1-4-33(27(39)41-15-40-22(36)6-5-10-35)26(38)19-13-34-23(17(19)3)24(28-14-29-34)30-20-12-18(8-7-16(20)2)25(37)31-21-9-11-42-32-21/h5-14H,4,15H2,1-3H3,(H,28,29,30)(H,31,32,37)/b6-5+.
What are the key properties of [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate?
[ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate has a molecular weight of 575.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[5-methyl-4-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethyl (E)-4-oxobut-2-enoate is sourced from PubChem (CID 89176242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).