1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone

C29H37N9O2 — CID 130363043

IUPAC1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C(C)C(C)N(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C)C1C
InChIInChI=1S/C29H37N9O2/c1-17-19(3)36(20(4)18(2)35(17)21(5)39)24-12-22(14-31-15-24)27-13-25(28-29(30)32-16-34-38(27)28)26-6-9-33-37(26)23-7-10-40-11-8-23/h6,9,12-20,23H,7-8,10-11H2,1-5H3,(H2,30,32,34)
InChIKeyXKUGCWGOUZLCOL-UHFFFAOYSA-N
MW543.68 g/mol
LogP3.81
Rot. Bonds4

About 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone

1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone (PubChem CID 130363043) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone
PubChem CID130363043
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Name1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1C(C)C(C)N(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C)C1C
InChIInChI=1S/C29H37N9O2/c1-17-19(3)36(20(4)18(2)35(17)21(5)39)24-12-22(14-31-15-24)27-13-25(28-29(30)32-16-34-38(27)28)26-6-9-33-37(26)23-7-10-40-11-8-23/h6,9,12-20,23H,7-8,10-11H2,1-5H3,(H2,30,32,34)
InChIKeyXKUGCWGOUZLCOL-UHFFFAOYSA-N
XLogP3.81
TPSA119.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone (CID 130363043) is 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone is CC(=O)N1C(C)C(C)N(c2cncc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)C(C)C1C.
What is the InChIKey of 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone?
The InChIKey is XKUGCWGOUZLCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-17-19(3)36(20(4)18(2)35(17)21(5)39)24-12-22(14-31-15-24)27-13-25(28-29(30)32-16-34-38(27)28)26-6-9-33-37(26)23-7-10-40-11-8-23/h6,9,12-20,23H,7-8,10-11H2,1-5H3,(H2,30,32,34).
What are the key properties of 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone?
1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone has a molecular weight of 543.68 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-pyridinyl]-2,3,5,6-tetramethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 130363043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).