[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate

C26H31N7O6 — CID 89162767

About [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate

[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate (PubChem CID 89162767) has the molecular formula C26H31N7O6 and a molecular weight of 537.58 g/mol. Its IUPAC name is [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate.

Molecular Properties

• Compound Name: [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate
• PubChem CID: 89162767
• Molecular Formula: C26H31N7O6
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.23
• IUPAC Name: [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate
• SMILES: CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)C(C)N)C4CC4)ccc3C)c2c1C
• InChI: InChI=1S/C26H31N7O6/c1-5-28-23(34)19-11-32-21(15(19)3)22(29-12-30-32)31-20-10-17(7-6-14(20)2)24(35)33(18-8-9-18)26(37)39-13-38-25(36)16(4)27/h6-7,10-12,16,18H,5,8-9,13,27H2,1-4H3,(H,28,34)(H,29,30,31)
• InChIKey: WFRQYBIURZNNPD-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 170.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate?

The IUPAC name of [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate (CID 89162767) is [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate.

What is the SMILES notation for [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate?

The canonical SMILES for [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate is CCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)C(C)N)C4CC4)ccc3C)c2c1C.

What is the InChIKey of [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate?

The InChIKey is WFRQYBIURZNNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O6/c1-5-28-23(34)19-11-32-21(15(19)3)22(29-12-30-32)31-20-10-17(7-6-14(20)2)24(35)33(18-8-9-18)26(37)39-13-38-25(36)16(4)27/h6-7,10-12,16,18H,5,8-9,13,27H2,1-4H3,(H,28,34)(H,29,30,31).

What are the key properties of [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate?

[cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate has a molecular weight of 537.58 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclopropyl-[3-[[6-(ethylcarbamoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-4-methylbenzoyl]carbamoyl]oxymethyl 2-aminopropanoate is sourced from PubChem (CID 89162767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).