1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

C32H33N9OS — CID 71134321

IUPAC1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C32H33N9OS/c1-38(2)18-29(42)39-12-10-22(11-13-39)32-36-27(19-43-32)28-15-25(30-31(33)34-20-35-41(28)30)23-8-9-24-17-40(37-26(24)14-23)16-21-6-4-3-5-7-21/h3-9,14-15,17,19-20,22H,10-13,16,18H2,1-2H3,(H2,33,34,35)
InChIKeyAAPSYSICDQNTMN-UHFFFAOYSA-N
MW591.75 g/mol
LogP4.77
Rot. Bonds7

About 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone

1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 71134321) has the molecular formula C32H33N9OS and a molecular weight of 591.75 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID71134321
Molecular FormulaC32H33N9OS
Molecular Weight591.75 g/mol
Exact Mass591.25
IUPAC Name1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1
InChIInChI=1S/C32H33N9OS/c1-38(2)18-29(42)39-12-10-22(11-13-39)32-36-27(19-43-32)28-15-25(30-31(33)34-20-35-41(28)30)23-8-9-24-17-40(37-26(24)14-23)16-21-6-4-3-5-7-21/h3-9,14-15,17,19-20,22H,10-13,16,18H2,1-2H3,(H2,33,34,35)
InChIKeyAAPSYSICDQNTMN-UHFFFAOYSA-N
XLogP4.77
TPSA110.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 71134321) is 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC(c2nc(-c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cs2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is AAPSYSICDQNTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9OS/c1-38(2)18-29(42)39-12-10-22(11-13-39)32-36-27(19-43-32)28-15-25(30-31(33)34-20-35-41(28)30)23-8-9-24-17-40(37-26(24)14-23)16-21-6-4-3-5-7-21/h3-9,14-15,17,19-20,22H,10-13,16,18H2,1-2H3,(H2,33,34,35).
What are the key properties of 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 591.75 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 71134321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).