3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol

C19H22FN5O — CID 166460054

IUPAC3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
SMILESCc1cc(O)c(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(F)c1
InChIInChI=1S/C19H22FN5O/c1-12-9-14(20)17(16(26)10-12)18-15-6-4-8-25(15)19(23-22-18)21-13-5-3-7-24(2)11-13/h4,6,8-10,13,26H,3,5,7,11H2,1-2H3,(H,21,23)
InChIKeyORPCEXNOEMGGRY-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.06
Rot. Bonds3

About 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol

3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol (PubChem CID 166460054) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
PubChem CID166460054
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol
SMILESCc1cc(O)c(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(F)c1
InChIInChI=1S/C19H22FN5O/c1-12-9-14(20)17(16(26)10-12)18-15-6-4-8-25(15)19(23-22-18)21-13-5-3-7-24(2)11-13/h4,6,8-10,13,26H,3,5,7,11H2,1-2H3,(H,21,23)
InChIKeyORPCEXNOEMGGRY-UHFFFAOYSA-N
XLogP3.06
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol?
The IUPAC name of 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol (CID 166460054) is 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol.
What is the SMILES notation for 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol?
The canonical SMILES for 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol is Cc1cc(O)c(-c2nnc(NC3CCCN(C)C3)n3cccc23)c(F)c1.
What is the InChIKey of 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol?
The InChIKey is ORPCEXNOEMGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-12-9-14(20)17(16(26)10-12)18-15-6-4-8-25(15)19(23-22-18)21-13-5-3-7-24(2)11-13/h4,6,8-10,13,26H,3,5,7,11H2,1-2H3,(H,21,23).
What are the key properties of 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol?
3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol has a molecular weight of 355.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-2-[4-[(1-methylpiperidin-3-yl)amino]pyrrolo[1,2-d][1,2,4]triazin-1-yl]phenol is sourced from PubChem (CID 166460054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).