1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone

C30H35N9O3 — CID 130363051

IUPAC1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(n2c(C)nc3ccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)cc32)CC1
InChIInChI=1S/C30H35N9O3/c1-19-35-24-4-3-20(15-27(24)37(19)21-6-11-36(12-7-21)28(40)17-41-2)26-16-23(29-30(31)32-18-34-39(26)29)25-5-10-33-38(25)22-8-13-42-14-9-22/h3-5,10,15-16,18,21-22H,6-9,11-14,17H2,1-2H3,(H2,31,32,34)
InChIKeyVGGJVKQTACKKGY-UHFFFAOYSA-N
MW569.67 g/mol
LogP3.66
Rot. Bonds6

About 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone

1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 130363051) has the molecular formula C30H35N9O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID130363051
Molecular FormulaC30H35N9O3
Molecular Weight569.67 g/mol
Exact Mass569.29
IUPAC Name1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCC(n2c(C)nc3ccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)cc32)CC1
InChIInChI=1S/C30H35N9O3/c1-19-35-24-4-3-20(15-27(24)37(19)21-6-11-36(12-7-21)28(40)17-41-2)26-16-23(29-30(31)32-18-34-39(26)29)25-5-10-33-38(25)22-8-13-42-14-9-22/h3-5,10,15-16,18,21-22H,6-9,11-14,17H2,1-2H3,(H2,31,32,34)
InChIKeyVGGJVKQTACKKGY-UHFFFAOYSA-N
XLogP3.66
TPSA130.62 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone (CID 130363051) is 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCC(n2c(C)nc3ccc(-c4cc(-c5ccnn5C5CCOCC5)c5c(N)ncnn45)cc32)CC1.
What is the InChIKey of 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is VGGJVKQTACKKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O3/c1-19-35-24-4-3-20(15-27(24)37(19)21-6-11-36(12-7-21)28(40)17-41-2)26-16-23(29-30(31)32-18-34-39(26)29)25-5-10-33-38(25)22-8-13-42-14-9-22/h3-5,10,15-16,18,21-22H,6-9,11-14,17H2,1-2H3,(H2,31,32,34).
What are the key properties of 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone?
1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 569.67 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylbenzimidazol-1-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 130363051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).