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-hydroxyethanone

C29H33N9O3 — CID 130363180

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-hydroxyethanone
SMILESCc1nc2ccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)cc2n1C1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H33N9O3/c1-18-34-23-3-2-19(14-26(23)36(18)20-5-10-35(11-6-20)27(40)16-39)25-15-22(28-29(30)31-17-33-38(25)28)24-4-9-32-37(24)21-7-12-41-13-8-21/h2-4,9,14-15,17,20-21,39H,5-8,10-13,16H2,1H3,(H2,30,31,33)
InChIKeyFLZYLYHGXQUFNQ-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.01
Rot. Bonds5

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-hydroxyethanone

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-hydroxyethanone (PubChem CID 130363180) has the molecular formula C29H33N9O3 and a molecular weight of 555.64 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-hydroxyethanone.

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-hydroxyethanone
PubChem CID130363180
Molecular FormulaC29H33N9O3
Molecular Weight555.64 g/mol
Exact Mass555.27
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-hydroxyethanone
SMILESCc1nc2ccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)cc2n1C1CCN(C(=O)CO)CC1
InChIInChI=1S/C29H33N9O3/c1-18-34-23-3-2-19(14-26(23)36(18)20-5-10-35(11-6-20)27(40)16-39)25-15-22(28-29(30)31-17-33-38(25)28)24-4-9-32-37(24)21-7-12-41-13-8-21/h2-4,9,14-15,17,20-21,39H,5-8,10-13,16H2,1H3,(H2,30,31,33)
InChIKeyFLZYLYHGXQUFNQ-UHFFFAOYSA-N
XLogP3.01
TPSA141.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-hydroxyethanone 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-hydroxyethanone?
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-hydroxyethanone (CID 130363180) 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-hydroxyethanone.
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-hydroxyethanone?
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-hydroxyethanone is Cc1nc2ccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)cc2n1C1CCN(C(=O)CO)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-hydroxyethanone?
The InChIKey is FLZYLYHGXQUFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O3/c1-18-34-23-3-2-19(14-26(23)36(18)20-5-10-35(11-6-20)27(40)16-39)25-15-22(28-29(30)31-17-33-38(25)28)24-4-9-32-37(24)21-7-12-41-13-8-21/h2-4,9,14-15,17,20-21,39H,5-8,10-13,16H2,1H3,(H2,30,31,33).
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-hydroxyethanone?
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-hydroxyethanone has a molecular weight of 555.64 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 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-hydroxyethanone is sourced from PubChem (CID 130363180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).