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

C24H37FN8O — CID 91380342

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CN(c1ccc(OC)c(F)c1)c1nc(N)nc(NCC2CCC(N)CC2)n1
InChIInChI=1S/C24H37FN8O/c1-3-32-12-4-5-19(32)15-33(18-10-11-21(34-2)20(25)13-18)24-30-22(27)29-23(31-24)28-14-16-6-8-17(26)9-7-16/h10-11,13,16-17,19H,3-9,12,14-15,26H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyDITNZPHNQXWSEA-UHFFFAOYSA-N
MW472.61 g/mol
LogP3.15
Rot. Bonds9

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

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91380342) has the molecular formula C24H37FN8O and a molecular weight of 472.61 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID91380342
Molecular FormulaC24H37FN8O
Molecular Weight472.61 g/mol
Exact Mass472.31
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCN1CCCC1CN(c1ccc(OC)c(F)c1)c1nc(N)nc(NCC2CCC(N)CC2)n1
InChIInChI=1S/C24H37FN8O/c1-3-32-12-4-5-19(32)15-33(18-10-11-21(34-2)20(25)13-18)24-30-22(27)29-23(31-24)28-14-16-6-8-17(26)9-7-16/h10-11,13,16-17,19H,3-9,12,14-15,26H2,1-2H3,(H3,27,28,29,30,31)
InChIKeyDITNZPHNQXWSEA-UHFFFAOYSA-N
XLogP3.15
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(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-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 91380342) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(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-[(4-aminocyclohexyl)methyl]-2-N-[(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-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CN(c1ccc(OC)c(F)c1)c1nc(N)nc(NCC2CCC(N)CC2)n1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is DITNZPHNQXWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN8O/c1-3-32-12-4-5-19(32)15-33(18-10-11-21(34-2)20(25)13-18)24-30-22(27)29-23(31-24)28-14-16-6-8-17(26)9-7-16/h10-11,13,16-17,19H,3-9,12,14-15,26H2,1-2H3,(H3,27,28,29,30,31).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(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 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91380342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).