[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea

C17H14FN9O — CID 50898365

IUPAC[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C17H14FN9O/c1-9(23-25-17(19)28)14-7-21-15-16(22-14)27(26-24-15)8-11-5-10-3-2-4-20-13(10)6-12(11)18/h2-7H,8H2,1H3,(H3,19,25,28)/b23-9+
InChIKeyYZNMJEGWPCNNPV-NUGSKGIGSA-N
MW379.36 g/mol
LogP1.35
Rot. Bonds4

About [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea

[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea (PubChem CID 50898365) has the molecular formula C17H14FN9O and a molecular weight of 379.36 g/mol. Its IUPAC name is [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
PubChem CID50898365
Molecular FormulaC17H14FN9O
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Name[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1
InChIInChI=1S/C17H14FN9O/c1-9(23-25-17(19)28)14-7-21-15-16(22-14)27(26-24-15)8-11-5-10-3-2-4-20-13(10)6-12(11)18/h2-7H,8H2,1H3,(H3,19,25,28)/b23-9+
InChIKeyYZNMJEGWPCNNPV-NUGSKGIGSA-N
XLogP1.35
TPSA136.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The IUPAC name of [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea (CID 50898365) is [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea.
What is the SMILES notation for [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The canonical SMILES for [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1cnc2nnn(Cc3cc4cccnc4cc3F)c2n1.
What is the InChIKey of [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
The InChIKey is YZNMJEGWPCNNPV-NUGSKGIGSA-N. The full InChI is InChI=1S/C17H14FN9O/c1-9(23-25-17(19)28)14-7-21-15-16(22-14)27(26-24-15)8-11-5-10-3-2-4-20-13(10)6-12(11)18/h2-7H,8H2,1H3,(H3,19,25,28)/b23-9+.
What are the key properties of [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea?
[(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea has a molecular weight of 379.36 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-[(7-fluoroquinolin-6-yl)methyl]triazolo[4,5-b]pyrazin-5-yl]ethylideneamino]urea is sourced from PubChem (CID 50898365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).