2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

C26H34N8O — CID 24767906

IUPAC2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1
InChIInChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)
InChIKeyVQXIMOSNRRZCHV-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.30
Rot. Bonds13

About 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine

2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 24767906) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID24767906
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1
InChIInChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33)
InChIKeyVQXIMOSNRRZCHV-UHFFFAOYSA-N
XLogP4.30
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine (CID 24767906) is 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine is CCCCN(C)c1nc(NCCc2ccccc2OC)nc(NCCc2c[nH]c3ncccc23)n1.
What is the InChIKey of 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VQXIMOSNRRZCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-4-5-17-34(2)26-32-24(28-15-12-19-9-6-7-11-22(19)35-3)31-25(33-26)29-16-13-20-18-30-23-21(20)10-8-14-27-23/h6-11,14,18H,4-5,12-13,15-17H2,1-3H3,(H,27,30)(H2,28,29,31,32,33).
What are the key properties of 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine?
2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 474.61 g/mol, XLogP of 4.30, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-6-N-[2-(2-methoxyphenyl)ethyl]-2-N-methyl-4-N-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 24767906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).