2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol

C26H31FN8O2 — CID 126484341

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(N(C)C)CC4)ccn3n2)n1
InChIInChI=1S/C26H31FN8O2/c1-33(2)17-8-12-34(13-9-17)16-22(36)18-10-14-35-24(18)26(30-20-7-11-28-15-19(20)27)31-25(32-35)21-5-4-6-23(29-21)37-3/h4-7,10-11,14-15,17,22,36H,8-9,12-13,16H2,1-3H3,(H,28,30,31,32)
InChIKeyJPQGWZKHWCUJSF-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.14
Rot. Bonds8

About 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol

2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol (PubChem CID 126484341) has the molecular formula C26H31FN8O2 and a molecular weight of 506.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
PubChem CID126484341
Molecular FormulaC26H31FN8O2
Molecular Weight506.59 g/mol
Exact Mass506.26
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol
SMILESCOc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(N(C)C)CC4)ccn3n2)n1
InChIInChI=1S/C26H31FN8O2/c1-33(2)17-8-12-34(13-9-17)16-22(36)18-10-14-35-24(18)26(30-20-7-11-28-15-19(20)27)31-25(32-35)21-5-4-6-23(29-21)37-3/h4-7,10-11,14-15,17,22,36H,8-9,12-13,16H2,1-3H3,(H,28,30,31,32)
InChIKeyJPQGWZKHWCUJSF-UHFFFAOYSA-N
XLogP3.14
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol (CID 126484341) is 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol is COc1cccc(-c2nc(Nc3ccncc3F)c3c(C(O)CN4CCC(N(C)C)CC4)ccn3n2)n1.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
The InChIKey is JPQGWZKHWCUJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O2/c1-33(2)17-8-12-34(13-9-17)16-22(36)18-10-14-35-24(18)26(30-20-7-11-28-15-19(20)27)31-25(32-35)21-5-4-6-23(29-21)37-3/h4-7,10-11,14-15,17,22,36H,8-9,12-13,16H2,1-3H3,(H,28,30,31,32).
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol?
2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol has a molecular weight of 506.59 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(3-fluoro-4-pyridinyl)amino]-2-(6-methoxy-2-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]ethanol is sourced from PubChem (CID 126484341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).