N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine

C22H21FN8 — CID 46846458

IUPACN-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESFc1ccc(-c2nnc3nc(NCc4ccccc4)nc(N4CCNCC4)c3n2)cc1
InChIInChI=1S/C22H21FN8/c23-17-8-6-16(7-9-17)19-26-18-20(30-29-19)27-22(25-14-15-4-2-1-3-5-15)28-21(18)31-12-10-24-11-13-31/h1-9,24H,10-14H2,(H,25,27,28,30)
InChIKeyXDTIYPZIIBUDED-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.64
Rot. Bonds5

About N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine

N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine (PubChem CID 46846458) has the molecular formula C22H21FN8 and a molecular weight of 416.46 g/mol. Its IUPAC name is N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine.

Molecular Properties

Compound NameN-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
PubChem CID46846458
Molecular FormulaC22H21FN8
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC NameN-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESFc1ccc(-c2nnc3nc(NCc4ccccc4)nc(N4CCNCC4)c3n2)cc1
InChIInChI=1S/C22H21FN8/c23-17-8-6-16(7-9-17)19-26-18-20(30-29-19)27-22(25-14-15-4-2-1-3-5-15)28-21(18)31-12-10-24-11-13-31/h1-9,24H,10-14H2,(H,25,27,28,30)
InChIKeyXDTIYPZIIBUDED-UHFFFAOYSA-N
XLogP2.64
TPSA91.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 70876738
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylpiperazin-1-yl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846969
N-benzyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46847192
3-(4-fluorophenyl)-5-morpholin-4-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846653
1-[7-ethoxy-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-5-yl]piperidin-4-one
CID 68786098
5-ethoxy-N-ethyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846851
1-[6-(4-fluorophenyl)-2,5-diphenylpyrimidin-4-yl]-1,4-diazepane
CID 59340699
N,N-dibenzyl-3-[4-(2-ethyl-2-methylhydrazinyl)phenyl]-5-piperazin-1-yl-1,2,4-triazin-6-amine
CID 143269788
N-[(4-fluorophenyl)methyl]-4-phenyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112934497
2-[4-(6-chloro-5-piperazin-1-yl-1,2,4-triazin-3-yl)phenyl]-1-methyl-1-propan-2-ylhydrazine;ethane;methoxymethylbenzene
CID 143269732
2-N,4-N,6-N-tribenzyl-1,3,5-triazine-2,4,6-triamine
CID 11372871
6-N-benzyl-2,4-bis(4-fluorophenyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 42807953

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine?
The IUPAC name of N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine (CID 46846458) is N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine.
What is the SMILES notation for N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine?
The canonical SMILES for N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine is Fc1ccc(-c2nnc3nc(NCc4ccccc4)nc(N4CCNCC4)c3n2)cc1.
What is the InChIKey of N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine?
The InChIKey is XDTIYPZIIBUDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8/c23-17-8-6-16(7-9-17)19-26-18-20(30-29-19)27-22(25-14-15-4-2-1-3-5-15)28-21(18)31-12-10-24-11-13-31/h1-9,24H,10-14H2,(H,25,27,28,30).
What are the key properties of N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine?
N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine has a molecular weight of 416.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(4-fluorophenyl)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine is sourced from PubChem (CID 46846458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).