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

C24H37FN8O — CID 10205557

IUPAC4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H37FN8O/c1-4-32-12-6-8-18(32)15-26-22-29-23(27-16-19-9-7-13-33(19)5-2)31-24(30-22)28-17-10-11-21(34-3)20(25)14-17/h10-11,14,18-19H,4-9,12-13,15-16H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyUSEHORQCLBLLOR-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.56
Rot. Bonds11

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

4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 10205557) has the molecular formula C24H37FN8O and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID10205557
Molecular FormulaC24H37FN8O
Molecular Weight472.61 g/mol
Exact Mass472.31
IUPAC Name4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1
InChIInChI=1S/C24H37FN8O/c1-4-32-12-6-8-18(32)15-26-22-29-23(27-16-19-9-7-13-33(19)5-2)31-24(30-22)28-17-10-11-21(34-3)20(25)14-17/h10-11,14,18-19H,4-9,12-13,15-16H2,1-3H3,(H3,26,27,28,29,30,31)
InChIKeyUSEHORQCLBLLOR-UHFFFAOYSA-N
XLogP3.56
TPSA90.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 10205557) is 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(NCC2CCCN2CC)nc(Nc2ccc(OC)c(F)c2)n1.
What is the InChIKey of 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is USEHORQCLBLLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN8O/c1-4-32-12-6-8-18(32)15-26-22-29-23(27-16-19-9-7-13-33(19)5-2)31-24(30-22)28-17-10-11-21(34-3)20(25)14-17/h10-11,14,18-19H,4-9,12-13,15-16H2,1-3H3,(H3,26,27,28,29,30,31).
What are the key properties of 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 472.61 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 10205557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).