4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

C22H28N6O2 — CID 22260308

IUPAC4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C)c23)cc1O
InChIInChI=1S/C22H28N6O2/c1-15-6-7-17(12-19(15)29)26-21-20-16(2)18(13-28(20)25-14-24-21)22(30)23-8-5-11-27-9-3-4-10-27/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,23,30)(H,24,25,26)
InChIKeyUXJIGKZILTVTFH-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.01
Rot. Bonds7

About 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (PubChem CID 22260308) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
PubChem CID22260308
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILESCc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C)c23)cc1O
InChIInChI=1S/C22H28N6O2/c1-15-6-7-17(12-19(15)29)26-21-20-16(2)18(13-28(20)25-14-24-21)22(30)23-8-5-11-27-9-3-4-10-27/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,23,30)(H,24,25,26)
InChIKeyUXJIGKZILTVTFH-UHFFFAOYSA-N
XLogP3.01
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The IUPAC name of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide (CID 22260308) is 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The canonical SMILES for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C)c23)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
The InChIKey is UXJIGKZILTVTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15-6-7-17(12-19(15)29)26-21-20-16(2)18(13-28(20)25-14-24-21)22(30)23-8-5-11-27-9-3-4-10-27/h6-7,12-14,29H,3-5,8-11H2,1-2H3,(H,23,30)(H,24,25,26).
What are the key properties of 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide?
4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methylanilino)-5-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 22260308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).