3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine

C20H21F2N7 — CID 112969007

IUPAC3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(Nc4c(F)cccc4F)n3)cc2)CC1
InChIInChI=1S/C20H21F2N7/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-18-13-23-27-20(25-18)26-19-16(21)3-2-4-17(19)22/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyXJGFISHQPSMIGV-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.39
Rot. Bonds5

About 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine

3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112969007) has the molecular formula C20H21F2N7 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112969007
Molecular FormulaC20H21F2N7
Molecular Weight397.43 g/mol
Exact Mass397.18
IUPAC Name3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCN1CCN(c2ccc(Nc3cnnc(Nc4c(F)cccc4F)n3)cc2)CC1
InChIInChI=1S/C20H21F2N7/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-18-13-23-27-20(25-18)26-19-16(21)3-2-4-17(19)22/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyXJGFISHQPSMIGV-UHFFFAOYSA-N
XLogP3.39
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-N-(2,6-difluorophenyl)-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112962355
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
5-N-[4-(diethylamino)phenyl]-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968893
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(2-morpholin-4-ylethyl)-1,2,4-triazine-3,5-diamine
CID 112945380
5-N-(3,5-dichlorophenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112969577
3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112968968
5-N-(2,6-difluorophenyl)-3-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964315
5-N-(3-bromo-4-methylphenyl)-3-N-(2,6-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112967040
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944669
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968809
5-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-N,3-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960996

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112969007) is 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is CN1CCN(c2ccc(Nc3cnnc(Nc4c(F)cccc4F)n3)cc2)CC1.
What is the InChIKey of 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is XJGFISHQPSMIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7/c1-28-9-11-29(12-10-28)15-7-5-14(6-8-15)24-18-13-23-27-20(25-18)26-19-16(21)3-2-4-17(19)22/h2-8,13H,9-12H2,1H3,(H2,24,25,26,27).
What are the key properties of 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 397.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112969007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).