2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol

C18H24FN5O2 — CID 169116987

IUPAC2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
SMILESCC1CCC1Cc1c(C#N)c(F)c2cnc(N)nn12.OC1CCCOC1
InChIInChI=1S/C13H14FN5.C5H10O2/c1-7-2-3-8(7)4-10-9(5-15)12(14)11-6-17-13(16)18-19(10)11;6-5-2-1-3-7-4-5/h6-8H,2-4H2,1H3,(H2,16,18);5-6H,1-4H2
InChIKeyVPXVMUJNOKVWHR-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.07
Rot. Bonds2

About 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol

2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol (PubChem CID 169116987) has the molecular formula C18H24FN5O2 and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol.

Molecular Properties

Compound Name2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
PubChem CID169116987
Molecular FormulaC18H24FN5O2
Molecular Weight361.42 g/mol
Exact Mass361.19
IUPAC Name2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol
SMILESCC1CCC1Cc1c(C#N)c(F)c2cnc(N)nn12.OC1CCCOC1
InChIInChI=1S/C13H14FN5.C5H10O2/c1-7-2-3-8(7)4-10-9(5-15)12(14)11-6-17-13(16)18-19(10)11;6-5-2-1-3-7-4-5/h6-8H,2-4H2,1H3,(H2,16,18);5-6H,1-4H2
InChIKeyVPXVMUJNOKVWHR-UHFFFAOYSA-N
XLogP2.07
TPSA109.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?
The IUPAC name of 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol (CID 169116987) is 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol.
What is the SMILES notation for 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?
The canonical SMILES for 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol is CC1CCC1Cc1c(C#N)c(F)c2cnc(N)nn12.OC1CCCOC1.
What is the InChIKey of 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?
The InChIKey is VPXVMUJNOKVWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5.C5H10O2/c1-7-2-3-8(7)4-10-9(5-15)12(14)11-6-17-13(16)18-19(10)11;6-5-2-1-3-7-4-5/h6-8H,2-4H2,1H3,(H2,16,18);5-6H,1-4H2.
What are the key properties of 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol?
2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol has a molecular weight of 361.42 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-7-[(2-methylcyclobutyl)methyl]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile;oxan-3-ol is sourced from PubChem (CID 169116987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).