2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine

C25H31FN6O — CID 57391370

IUPAC2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H31FN6O/c1-16-13-17(2)22(18(3)14-16)28-24-29-23(30-25(31-24)33-4)27-21-9-11-32(12-10-21)15-19-5-7-20(26)8-6-19/h5-8,13-14,21H,9-12,15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyAAKHDLOTPNINTG-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.76
Rot. Bonds7

About 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine

2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 57391370) has the molecular formula C25H31FN6O and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID57391370
Molecular FormulaC25H31FN6O
Molecular Weight450.56 g/mol
Exact Mass450.25
IUPAC Name2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C25H31FN6O/c1-16-13-17(2)22(18(3)14-16)28-24-29-23(30-25(31-24)33-4)27-21-9-11-32(12-10-21)15-19-5-7-20(26)8-6-19/h5-8,13-14,21H,9-12,15H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyAAKHDLOTPNINTG-UHFFFAOYSA-N
XLogP4.76
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine (CID 57391370) is 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine is COc1nc(Nc2c(C)cc(C)cc2C)nc(NC2CCN(Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AAKHDLOTPNINTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O/c1-16-13-17(2)22(18(3)14-16)28-24-29-23(30-25(31-24)33-4)27-21-9-11-32(12-10-21)15-19-5-7-20(26)8-6-19/h5-8,13-14,21H,9-12,15H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine?
2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 450.56 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-methoxy-4-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 57391370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).