[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride

C27H34ClN7O6 — CID 73347387

IUPAC[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)[C@H](C)N)C4CC4)ccc3C)c2c1C.Cl
InChIInChI=1S/C27H33N7O6.ClH/c1-5-10-29-24(35)20-12-33-22(16(20)3)23(30-13-31-33)32-21-11-18(7-6-15(21)2)25(36)34(19-8-9-19)27(38)40-14-39-26(37)17(4)28;/h6-7,11-13,17,19H,5,8-10,14,28H2,1-4H3,(H,29,35)(H,30,31,32);1H/t17-;/m0./s1
InChIKeyHGVGOEFMKMSTPJ-LMOVPXPDSA-N
MW588.07 g/mol
LogP3.24
Rot. Bonds10

About [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride

[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride (PubChem CID 73347387) has the molecular formula C27H34ClN7O6 and a molecular weight of 588.07 g/mol. Its IUPAC name is [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride
PubChem CID73347387
Molecular FormulaC27H34ClN7O6
Molecular Weight588.07 g/mol
Exact Mass587.23
IUPAC Name[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride
SMILESCCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)[C@H](C)N)C4CC4)ccc3C)c2c1C.Cl
InChIInChI=1S/C27H33N7O6.ClH/c1-5-10-29-24(35)20-12-33-22(16(20)3)23(30-13-31-33)32-21-11-18(7-6-15(21)2)25(36)34(19-8-9-19)27(38)40-14-39-26(37)17(4)28;/h6-7,11-13,17,19H,5,8-10,14,28H2,1-4H3,(H,29,35)(H,30,31,32);1H/t17-;/m0./s1
InChIKeyHGVGOEFMKMSTPJ-LMOVPXPDSA-N
XLogP3.24
TPSA170.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride?
The IUPAC name of [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride (CID 73347387) is [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride.
What is the SMILES notation for [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride?
The canonical SMILES for [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride is CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)N(C(=O)OCOC(=O)[C@H](C)N)C4CC4)ccc3C)c2c1C.Cl.
What is the InChIKey of [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride?
The InChIKey is HGVGOEFMKMSTPJ-LMOVPXPDSA-N. The full InChI is InChI=1S/C27H33N7O6.ClH/c1-5-10-29-24(35)20-12-33-22(16(20)3)23(30-13-31-33)32-21-11-18(7-6-15(21)2)25(36)34(19-8-9-19)27(38)40-14-39-26(37)17(4)28;/h6-7,11-13,17,19H,5,8-10,14,28H2,1-4H3,(H,29,35)(H,30,31,32);1H/t17-;/m0./s1.
What are the key properties of [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride?
[cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride has a molecular weight of 588.07 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[4-methyl-3-[[5-methyl-6-(propylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzoyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate;hydrochloride is sourced from PubChem (CID 73347387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).