[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate

C28H35N7O7 — CID 89164678

IUPAC[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate
SMILESCCC(C)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CC)C(=O)OCOC(=O)C(C)NC=O)c(C)c23)c1
InChIInChI=1S/C28H35N7O7/c1-7-17(4)32-25(37)20-10-9-16(3)22(11-20)33-24-23-18(5)21(12-35(23)31-13-29-24)26(38)34(8-2)28(40)42-15-41-27(39)19(6)30-14-36/h9-14,17,19H,7-8,15H2,1-6H3,(H,30,36)(H,32,37)(H,29,31,33)
InChIKeyANRHXJJTUNSSAO-UHFFFAOYSA-N
MW581.63 g/mol
LogP2.85
Rot. Bonds12

About [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate

[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate (PubChem CID 89164678) has the molecular formula C28H35N7O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate.

Molecular Properties

Compound Name[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate
PubChem CID89164678
Molecular FormulaC28H35N7O7
Molecular Weight581.63 g/mol
Exact Mass581.26
IUPAC Name[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate
SMILESCCC(C)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CC)C(=O)OCOC(=O)C(C)NC=O)c(C)c23)c1
InChIInChI=1S/C28H35N7O7/c1-7-17(4)32-25(37)20-10-9-16(3)22(11-20)33-24-23-18(5)21(12-35(23)31-13-29-24)26(38)34(8-2)28(40)42-15-41-27(39)19(6)30-14-36/h9-14,17,19H,7-8,15H2,1-6H3,(H,30,36)(H,32,37)(H,29,31,33)
InChIKeyANRHXJJTUNSSAO-UHFFFAOYSA-N
XLogP2.85
TPSA173.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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Related Compounds

[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-formamidopropanoate
CID 89164654
[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
N-[(2S)-butan-2-yl]-4-[5-(cyclopropylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10477230
[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
[ethyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 4-hydroxybenzoate
CID 143537358
[[5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-propylcarbamoyl]oxymethyl pyridine-4-carboxylate
CID 89173656
5-methyl-4-[2-methyl-5-(propylcarbamoyl)anilino]-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 46939848
ethyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 16726210
4-[[2-cyclopropylethyl-[4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]carbamoyl]oxymethoxy]-4-oxobutanoic acid
CID 89173661
[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate
CID 89162767
methyl 4-[5-(methoxycarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 24755186
4-[5-(ethylcarbamoyl)-2-methylanilino]-5-methyl-N-propylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 10023556

Frequently Asked Questions

What is the IUPAC name of [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate?
The IUPAC name of [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate (CID 89164678) is [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate.
What is the SMILES notation for [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate?
The canonical SMILES for [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate is CCC(C)NC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N(CC)C(=O)OCOC(=O)C(C)NC=O)c(C)c23)c1.
What is the InChIKey of [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate?
The InChIKey is ANRHXJJTUNSSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O7/c1-7-17(4)32-25(37)20-10-9-16(3)22(11-20)33-24-23-18(5)21(12-35(23)31-13-29-24)26(38)34(8-2)28(40)42-15-41-27(39)19(6)30-14-36/h9-14,17,19H,7-8,15H2,1-6H3,(H,30,36)(H,32,37)(H,29,31,33).
What are the key properties of [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate?
[[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate has a molecular weight of 581.63 g/mol, XLogP of 2.85, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[5-(butan-2-ylcarbamoyl)-2-methylanilino]-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carbonyl]-ethylcarbamoyl]oxymethyl 2-formamidopropanoate is sourced from PubChem (CID 89164678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).