5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine

C23H20F2N8O — CID 134362054

IUPAC5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine
SMILESCc1nc2c(-c3nc(N)n[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H20F2N8O/c1-12-28-20-14(22-29-23(26)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-16(25)3-2-15(24)19(17)21/h2-5,10-11H,6-9H2,1H3,(H3,26,29,30,31)
InChIKeyBWCYDCFMOJSYCC-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.36
Rot. Bonds3

About 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine

5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine (PubChem CID 134362054) has the molecular formula C23H20F2N8O and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine
PubChem CID134362054
Molecular FormulaC23H20F2N8O
Molecular Weight462.46 g/mol
Exact Mass462.17
IUPAC Name5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine
SMILESCc1nc2c(-c3nc(N)n[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C23H20F2N8O/c1-12-28-20-14(22-29-23(26)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-16(25)3-2-15(24)19(17)21/h2-5,10-11H,6-9H2,1H3,(H3,26,29,30,31)
InChIKeyBWCYDCFMOJSYCC-UHFFFAOYSA-N
XLogP3.36
TPSA110.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine (CID 134362054) is 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine is Cc1nc2c(-c3nc(N)n[nH]3)cc(N3CCOCC3)cc2n1-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine?
The InChIKey is BWCYDCFMOJSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N8O/c1-12-28-20-14(22-29-23(26)31-30-22)10-13(32-6-8-34-9-7-32)11-18(20)33(12)17-4-5-27-21-16(25)3-2-15(24)19(17)21/h2-5,10-11H,6-9H2,1H3,(H3,26,29,30,31).
What are the key properties of 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine?
5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine has a molecular weight of 462.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-6-morpholin-4-ylbenzimidazol-4-yl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 134362054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).