[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 2-formamidopropanoate

C27H28N8O8 — CID 89164717

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 2-formamidopropanoate
SMILESCCN(C(=O)OCOC(=O)C(C)NC=O)C(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C27H28N8O8/c1-5-34(27(40)42-14-41-26(39)17(4)29-13-36)25(38)19-11-35-22(16(19)3)23(28-12-30-35)31-20-10-18(7-6-15(20)2)24(37)32-21-8-9-43-33-21/h6-13,17H,5,14H2,1-4H3,(H,29,36)(H,28,30,31)(H,32,33,37)
InChIKeyNMVJGMRNSHHTBQ-UHFFFAOYSA-N
MW592.57 g/mol
LogP2.56
Rot. Bonds11

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 2-formamidopropanoate

[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 2-formamidopropanoate (PubChem CID 89164717) has the molecular formula C27H28N8O8 and a molecular weight of 592.57 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 2-formamidopropanoate.

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 2-formamidopropanoate
PubChem CID89164717
Molecular FormulaC27H28N8O8
Molecular Weight592.57 g/mol
Exact Mass592.20
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 2-formamidopropanoate
SMILESCCN(C(=O)OCOC(=O)C(C)NC=O)C(=O)c1cn2ncnc(Nc3cc(C(=O)Nc4ccon4)ccc3C)c2c1C
InChIInChI=1S/C27H28N8O8/c1-5-34(27(40)42-14-41-26(39)17(4)29-13-36)25(38)19-11-35-22(16(19)3)23(28-12-30-35)31-20-10-18(7-6-15(20)2)24(37)32-21-8-9-43-33-21/h6-13,17H,5,14H2,1-4H3,(H,29,36)(H,28,30,31)(H,32,33,37)
InChIKeyNMVJGMRNSHHTBQ-UHFFFAOYSA-N
XLogP2.56
TPSA199.36 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
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'}

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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 2-formamidopropanoate?
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 2-formamidopropanoate (CID 89164717) 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 2-formamidopropanoate.
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 2-formamidopropanoate?
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 2-formamidopropanoate is CCN(C(=O)OCOC(=O)C(C)NC=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 2-formamidopropanoate?
The InChIKey is NMVJGMRNSHHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N8O8/c1-5-34(27(40)42-14-41-26(39)17(4)29-13-36)25(38)19-11-35-22(16(19)3)23(28-12-30-35)31-20-10-18(7-6-15(20)2)24(37)32-21-8-9-43-33-21/h6-13,17H,5,14H2,1-4H3,(H,29,36)(H,28,30,31)(H,32,33,37).
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 2-formamidopropanoate?
[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 2-formamidopropanoate has a molecular weight of 592.57 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 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 2-formamidopropanoate is sourced from PubChem (CID 89164717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).