5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine

C31H31FN8O2 — CID 70876738

IUPAC5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCOc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(Cc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C31H31FN8O2/c1-41-25-13-10-23(18-26(25)42-2)28-34-27-29(38-37-28)35-31(33-19-21-8-11-24(32)12-9-21)36-30(27)40-16-14-39(15-17-40)20-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,33,35,36,38)
InChIKeyMICQLSNIXGXTBT-UHFFFAOYSA-N
MW566.64 g/mol
LogP4.57
Rot. Bonds9

About 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine

5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine (PubChem CID 70876738) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine.

Molecular Properties

Compound Name5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine
PubChem CID70876738
Molecular FormulaC31H31FN8O2
Molecular Weight566.64 g/mol
Exact Mass566.26
IUPAC Name5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCOc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(Cc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C31H31FN8O2/c1-41-25-13-10-23(18-26(25)42-2)28-34-27-29(38-37-28)35-31(33-19-21-8-11-24(32)12-9-21)36-30(27)40-16-14-39(15-17-40)20-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,33,35,36,38)
InChIKeyMICQLSNIXGXTBT-UHFFFAOYSA-N
XLogP4.57
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-5-piperazin-1-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846458
5-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112950042
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-6-(3,4-dimethoxyphenyl)pteridin-2-amine
CID 11364490
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7,8-trimethoxyquinazoline
CID 11123999
1-benzyl-4-(5-fluoro-2-methoxyphenyl)sulfonylpiperazine
CID 6499746
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
2-N-benzyl-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507121
2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 137460082
6-(3,4-dimethoxyphenyl)-7-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 46098556
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine?
The IUPAC name of 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) is 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine.
What is the SMILES notation for 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine?
The canonical SMILES for 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine is COc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(Cc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine?
The InChIKey is MICQLSNIXGXTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O2/c1-41-25-13-10-23(18-26(25)42-2)28-34-27-29(38-37-28)35-31(33-19-21-8-11-24(32)12-9-21)36-30(27)40-16-14-39(15-17-40)20-22-6-4-3-5-7-22/h3-13,18H,14-17,19-20H2,1-2H3,(H,33,35,36,38).
What are the key properties of 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine?
5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine has a molecular weight of 566.64 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazin-1-yl)-3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]pyrimido[5,4-e][1,2,4]triazin-7-amine is sourced from PubChem (CID 70876738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).