2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

C23H26FN7O — CID 123373427

IUPAC2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CC(C)N(c4ccc(F)cc4)C(C)C3)nc21
InChIInChI=1S/C23H26FN7O/c1-14-11-29(12-15(2)30(14)17-9-7-16(24)8-10-17)13-20-26-22-18-5-4-6-19(32-3)21(18)27-23(25)31(22)28-20/h4-10,14-15H,11-13H2,1-3H3,(H2,25,27)
InChIKeyZQXQAEPSRXZKPR-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.11
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (PubChem CID 123373427) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
PubChem CID123373427
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine
SMILESCOc1cccc2c1nc(N)n1nc(CN3CC(C)N(c4ccc(F)cc4)C(C)C3)nc21
InChIInChI=1S/C23H26FN7O/c1-14-11-29(12-15(2)30(14)17-9-7-16(24)8-10-17)13-20-26-22-18-5-4-6-19(32-3)21(18)27-23(25)31(22)28-20/h4-10,14-15H,11-13H2,1-3H3,(H2,25,27)
InChIKeyZQXQAEPSRXZKPR-UHFFFAOYSA-N
XLogP3.11
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The IUPAC name of 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine (CID 123373427) is 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is COc1cccc2c1nc(N)n1nc(CN3CC(C)N(c4ccc(F)cc4)C(C)C3)nc21.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
The InChIKey is ZQXQAEPSRXZKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-14-11-29(12-15(2)30(14)17-9-7-16(24)8-10-17)13-20-26-22-18-5-4-6-19(32-3)21(18)27-23(25)31(22)28-20/h4-10,14-15H,11-13H2,1-3H3,(H2,25,27).
What are the key properties of 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine?
2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine has a molecular weight of 435.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methyl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine is sourced from PubChem (CID 123373427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).