2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C21H32FN7O — CID 10202095

IUPAC2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C)(C)C)n1
InChIInChI=1S/C21H32FN7O/c1-6-29-11-7-8-15(29)13-23-18-25-19(27-20(26-18)28-21(2,3)4)24-14-9-10-17(30-5)16(22)12-14/h9-10,12,15H,6-8,11,13H2,1-5H3,(H3,23,24,25,26,27,28)
InChIKeyJZVYZRIFDRPCEJ-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.87
Rot. Bonds8

About 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10202095) has the molecular formula C21H32FN7O and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10202095
Molecular FormulaC21H32FN7O
Molecular Weight417.53 g/mol
Exact Mass417.27
IUPAC Name2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C)(C)C)n1
InChIInChI=1S/C21H32FN7O/c1-6-29-11-7-8-15(29)13-23-18-25-19(27-20(26-18)28-21(2,3)4)24-14-9-10-17(30-5)16(22)12-14/h9-10,12,15H,6-8,11,13H2,1-5H3,(H3,23,24,25,26,27,28)
InChIKeyJZVYZRIFDRPCEJ-UHFFFAOYSA-N
XLogP3.87
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10202095) is 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is JZVYZRIFDRPCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN7O/c1-6-29-11-7-8-15(29)13-23-18-25-19(27-20(26-18)28-21(2,3)4)24-14-9-10-17(30-5)16(22)12-14/h9-10,12,15H,6-8,11,13H2,1-5H3,(H3,23,24,25,26,27,28).
What are the key properties of 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 417.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10202095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).