butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C28H43FN7O5+ — CID 161357860

IUPACbutanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC[NH+]1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H36FN7O.C4H6O4/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;5-3(6)1-2-4(7)8/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H2,(H,5,6)(H,7,8)/p+1
InChIKeyVOTXZOGYXITDOH-UHFFFAOYSA-O
MW576.69 g/mol
LogP3.17
Rot. Bonds13

About butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 161357860) has the molecular formula C28H43FN7O5+ and a molecular weight of 576.69 g/mol. Its IUPAC name is butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Namebutanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID161357860
Molecular FormulaC28H43FN7O5+
Molecular Weight576.69 g/mol
Exact Mass576.33
IUPAC Namebutanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC[NH+]1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)CCC(=O)O
InChIInChI=1S/C24H36FN7O.C4H6O4/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;5-3(6)1-2-4(7)8/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H2,(H,5,6)(H,7,8)/p+1
InChIKeyVOTXZOGYXITDOH-UHFFFAOYSA-O
XLogP3.17
TPSA163.03 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 53.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-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 butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 161357860) is butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CC[NH+]1CCCC1CNc1nc(NCC2CCCCC2)nc(Nc2ccc(OC)c(F)c2)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is VOTXZOGYXITDOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H36FN7O.C4H6O4/c1-3-32-13-7-10-19(32)16-27-23-29-22(26-15-17-8-5-4-6-9-17)30-24(31-23)28-18-11-12-21(33-2)20(25)14-18;5-3(6)1-2-4(7)8/h11-12,14,17,19H,3-10,13,15-16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H2,(H,5,6)(H,7,8)/p+1.
What are the key properties of butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 576.69 g/mol, XLogP of 3.17, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;6-N-(cyclohexylmethyl)-4-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-2-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 161357860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).