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

C21H22F2N6 — CID 112968968

IUPAC3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC1CCN(c2ccc(Nc3cnnc(Nc4ccc(F)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C21H22F2N6/c1-14-8-10-29(11-9-14)17-5-2-15(3-6-17)25-20-13-24-28-21(27-20)26-16-4-7-18(22)19(23)12-16/h2-7,12-14H,8-11H2,1H3,(H2,25,26,27,28)
InChIKeyQBAQXYFBPPACFF-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.87
Rot. Bonds5

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

3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112968968) has the molecular formula C21H22F2N6 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
PubChem CID112968968
Molecular FormulaC21H22F2N6
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
SMILESCC1CCN(c2ccc(Nc3cnnc(Nc4ccc(F)c(F)c4)n3)cc2)CC1
InChIInChI=1S/C21H22F2N6/c1-14-8-10-29(11-9-14)17-5-2-15(3-6-17)25-20-13-24-28-21(27-20)26-16-4-7-18(22)19(23)12-16/h2-7,12-14H,8-11H2,1H3,(H2,25,26,27,28)
InChIKeyQBAQXYFBPPACFF-UHFFFAOYSA-N
XLogP4.87
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-(3,4-dimethylphenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112963438
3-[[5-[4-(4-methylpiperidin-1-yl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112968965
3-N-(3,4-difluorophenyl)-5-N-(3,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963384
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
N-(3,4-difluorophenyl)-5-(3-methylpiperidin-1-yl)-1,2,4-triazin-3-amine
CID 112960699
5-N-[4-(4-methylpiperidin-1-yl)phenyl]-3-N-(oxolan-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112944667
3-N-(2,6-difluorophenyl)-5-N-[4-(4-methylpiperazin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine
CID 112969007
5-N-cyclopentyl-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112941612
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-(2,4-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
5-N-(3,4-difluorophenyl)-3-N-(4-phenoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112969056

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine (CID 112968968) is 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is CC1CCN(c2ccc(Nc3cnnc(Nc4ccc(F)c(F)c4)n3)cc2)CC1.
What is the InChIKey of 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is QBAQXYFBPPACFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6/c1-14-8-10-29(11-9-14)17-5-2-15(3-6-17)25-20-13-24-28-21(27-20)26-16-4-7-18(22)19(23)12-16/h2-7,12-14H,8-11H2,1H3,(H2,25,26,27,28).
What are the key properties of 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine?
3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 396.45 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-difluorophenyl)-5-N-[4-(4-methylpiperidin-1-yl)phenyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).