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

C27H31FN8O2 — CID 46846969

IUPAC3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylpiperazin-1-yl)pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCOc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(C(C)C)CC4)c3n2)cc1OC
InChIInChI=1S/C27H31FN8O2/c1-17(2)35-11-13-36(14-12-35)26-23-25(31-27(32-26)29-16-18-5-8-20(28)9-6-18)34-33-24(30-23)19-7-10-21(37-3)22(15-19)38-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,31,32,34)
InChIKeyLXLUWMRWPOMMMI-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.78
Rot. Bonds8

About 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

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 (PubChem CID 46846969) has the molecular formula C27H31FN8O2 and a molecular weight of 518.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylpiperazin-1-yl)pyrimido[5,4-e][1,2,4]triazin-7-amine
PubChem CID46846969
Molecular FormulaC27H31FN8O2
Molecular Weight518.60 g/mol
Exact Mass518.26
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-5-(4-propan-2-ylpiperazin-1-yl)pyrimido[5,4-e][1,2,4]triazin-7-amine
SMILESCOc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(C(C)C)CC4)c3n2)cc1OC
InChIInChI=1S/C27H31FN8O2/c1-17(2)35-11-13-36(14-12-35)26-23-25(31-27(32-26)29-16-18-5-8-20(28)9-6-18)34-33-24(30-23)19-7-10-21(37-3)22(15-19)38-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,31,32,34)
InChIKeyLXLUWMRWPOMMMI-UHFFFAOYSA-N
XLogP3.78
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
2-[4-[4-(3,4-dimethoxyphenyl)phenyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 137460082
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 68920782
1-[7-ethoxy-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-5-yl]piperidin-4-one
CID 68786098
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 68919359
5-ethoxy-N-ethyl-3-(4-fluorophenyl)pyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846851
3-(4-fluorophenyl)-5-morpholin-4-ylpyrimido[5,4-e][1,2,4]triazin-7-amine
CID 46846653
2-(3,4-dimethoxyphenyl)-5-[(4-fluorophenyl)methylamino]-1,3-oxazole-4-carbonitrile
CID 664710
4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-benzylpiperazine-1-carboxamide
CID 68919243
4-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole
CID 166227981
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2nnc3nc(NCc4ccc(F)cc4)nc(N4CCN(C(C)C)CC4)c3n2)cc1OC.
What is the InChIKey of 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?
The InChIKey is LXLUWMRWPOMMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN8O2/c1-17(2)35-11-13-36(14-12-35)26-23-25(31-27(32-26)29-16-18-5-8-20(28)9-6-18)34-33-24(30-23)19-7-10-21(37-3)22(15-19)38-4/h5-10,15,17H,11-14,16H2,1-4H3,(H,29,31,32,34).
What are the key properties of 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?
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 has a molecular weight of 518.60 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46846969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).