8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C23H21ClFN5 — CID 156800445

IUPAC8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cccc(C#CC3(CF)CC3)c1)c1ccc(Cl)cc12
InChIInChI=1S/C23H21ClFN5/c1-28-15-30-20-13-17(24)6-7-19(20)21(26-22(30)27-28)29(2)18-5-3-4-16(12-18)8-9-23(14-25)10-11-23/h3-7,12-13H,10-11,14-15H2,1-2H3
InChIKeyXSHNAOSPMFUWGV-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.32
Rot. Bonds2

About 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156800445) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156800445
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN1CN2C(=N1)N=C(N(C)c1cccc(C#CC3(CF)CC3)c1)c1ccc(Cl)cc12
InChIInChI=1S/C23H21ClFN5/c1-28-15-30-20-13-17(24)6-7-19(20)21(26-22(30)27-28)29(2)18-5-3-4-16(12-18)8-9-23(14-25)10-11-23/h3-7,12-13H,10-11,14-15H2,1-2H3
InChIKeyXSHNAOSPMFUWGV-UHFFFAOYSA-N
XLogP4.32
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156800445) is 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN1CN2C(=N1)N=C(N(C)c1cccc(C#CC3(CF)CC3)c1)c1ccc(Cl)cc12.
What is the InChIKey of 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is XSHNAOSPMFUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5/c1-28-15-30-20-13-17(24)6-7-19(20)21(26-22(30)27-28)29(2)18-5-3-4-16(12-18)8-9-23(14-25)10-11-23/h3-7,12-13H,10-11,14-15H2,1-2H3.
What are the key properties of 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 421.91 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]phenyl]-N,2-dimethyl-1H-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156800445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).