6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine

C23H26F2N6 — CID 171686387

IUPAC6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc(F)c(F)c3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H26F2N6/c1-16-6-8-17(9-7-16)15-26-21-28-22(27-18-10-11-19(24)20(25)14-18)30-23(29-21)31-12-4-2-3-5-13-31/h6-11,14H,2-5,12-13,15H2,1H3,(H2,26,27,28,29,30)
InChIKeyPUQSSKIKMUZEGD-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.19
Rot. Bonds6

About 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine

6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine (PubChem CID 171686387) has the molecular formula C23H26F2N6 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine
PubChem CID171686387
Molecular FormulaC23H26F2N6
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine
SMILESCc1ccc(CNc2nc(Nc3ccc(F)c(F)c3)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C23H26F2N6/c1-16-6-8-17(9-7-16)15-26-21-28-22(27-18-10-11-19(24)20(25)14-18)30-23(29-21)31-12-4-2-3-5-13-31/h6-11,14H,2-5,12-13,15H2,1H3,(H2,26,27,28,29,30)
InChIKeyPUQSSKIKMUZEGD-UHFFFAOYSA-N
XLogP5.19
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3,4-difluorophenyl)-6-methyl-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916608
2-N,4-N-bis(3,5-dimethylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584592
2-N-(4-chlorophenyl)-4-N-(4-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 18584715
2-N-(3,5-dimethylphenyl)-4-N-(3-fluorophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 35024765
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
4-(3-chlorophenyl)-N-(4-methylphenyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 25257182
2-N-benzyl-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80771043
2-N-(3-fluoro-5-methylphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80834570
N-(3,4-difluorophenyl)-6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 91960952
3-(azepan-1-yl)-N-(3,4-difluorophenyl)-1,2,4-triazin-5-amine
CID 112961460
N-(3,4-difluorophenyl)-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941993
N-(3,4-difluorophenyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883986

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine (CID 171686387) is 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine is Cc1ccc(CNc2nc(Nc3ccc(F)c(F)c3)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is PUQSSKIKMUZEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6/c1-16-6-8-17(9-7-16)15-26-21-28-22(27-18-10-11-19(24)20(25)14-18)30-23(29-21)31-12-4-2-3-5-13-31/h6-11,14H,2-5,12-13,15H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine?
6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 424.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-2-N-(3,4-difluorophenyl)-4-N-[(4-methylphenyl)methyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171686387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).