6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C25H27FN6OS — CID 146152373

IUPAC6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN(Cc2ccc(-c3cccc(F)c3)s2)C(C)C)n1
InChIInChI=1S/C25H27FN6OS/c1-16(2)32(14-19-11-12-22(34-19)17-7-6-8-18(26)13-17)15-23-29-24(27)31-25(30-23)28-20-9-4-5-10-21(20)33-3/h4-13,16H,14-15H2,1-3H3,(H3,27,28,29,30,31)
InChIKeyDYWPTYLCEBRHRC-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.48
Rot. Bonds9

About 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 146152373) has the molecular formula C25H27FN6OS and a molecular weight of 478.60 g/mol. Its IUPAC name is 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID146152373
Molecular FormulaC25H27FN6OS
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Name6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CN(Cc2ccc(-c3cccc(F)c3)s2)C(C)C)n1
InChIInChI=1S/C25H27FN6OS/c1-16(2)32(14-19-11-12-22(34-19)17-7-6-8-18(26)13-17)15-23-29-24(27)31-25(30-23)28-20-9-4-5-10-21(20)33-3/h4-13,16H,14-15H2,1-3H3,(H3,27,28,29,30,31)
InChIKeyDYWPTYLCEBRHRC-UHFFFAOYSA-N
XLogP5.48
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 146152373) is 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CN(Cc2ccc(-c3cccc(F)c3)s2)C(C)C)n1.
What is the InChIKey of 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is DYWPTYLCEBRHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS/c1-16(2)32(14-19-11-12-22(34-19)17-7-6-8-18(26)13-17)15-23-29-24(27)31-25(30-23)28-20-9-4-5-10-21(20)33-3/h4-13,16H,14-15H2,1-3H3,(H3,27,28,29,30,31).
What are the key properties of 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 478.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[5-(3-fluorophenyl)thiophen-2-yl]methyl-propan-2-ylamino]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 146152373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).