6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

C22H26FN7O2 — CID 175999085

IUPAC6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C2CNCC(Cc3ccc(F)cc3)N2c2nc(N)nc(N)n2)cc1OC
InChIInChI=1S/C22H26FN7O2/c1-31-18-8-5-14(10-19(18)32-2)17-12-26-11-16(9-13-3-6-15(23)7-4-13)30(17)22-28-20(24)27-21(25)29-22/h3-8,10,16-17,26H,9,11-12H2,1-2H3,(H4,24,25,27,28,29)
InChIKeyQKPDCVFDUDUWHK-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.95
Rot. Bonds6

About 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine

6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 175999085) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID175999085
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(C2CNCC(Cc3ccc(F)cc3)N2c2nc(N)nc(N)n2)cc1OC
InChIInChI=1S/C22H26FN7O2/c1-31-18-8-5-14(10-19(18)32-2)17-12-26-11-16(9-13-3-6-15(23)7-4-13)30(17)22-28-20(24)27-21(25)29-22/h3-8,10,16-17,26H,9,11-12H2,1-2H3,(H4,24,25,27,28,29)
InChIKeyQKPDCVFDUDUWHK-UHFFFAOYSA-N
XLogP1.95
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine (CID 175999085) is 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is COc1ccc(C2CNCC(Cc3ccc(F)cc3)N2c2nc(N)nc(N)n2)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is QKPDCVFDUDUWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-31-18-8-5-14(10-19(18)32-2)17-12-26-11-16(9-13-3-6-15(23)7-4-13)30(17)22-28-20(24)27-21(25)29-22/h3-8,10,16-17,26H,9,11-12H2,1-2H3,(H4,24,25,27,28,29).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine?
6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 439.50 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)-6-[(4-fluorophenyl)methyl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 175999085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).