2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate

C28H40FN7O5 — CID 69483727

IUPAC2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+]1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C24H36FN7O.C4H4O4/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18;5-3(6)1-2-4(7)8/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H,(H,5,6)(H,7,8)
InChIKeyFQWJSCNALZIGOU-UHFFFAOYSA-N
MW573.67 g/mol
LogP1.75
Rot. Bonds11

About 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate

2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate (PubChem CID 69483727) has the molecular formula C28H40FN7O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate
PubChem CID69483727
Molecular FormulaC28H40FN7O5
Molecular Weight573.67 g/mol
Exact Mass573.31
IUPAC Name2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate
SMILESCC[NH+]1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.O=C([O-])C=CC(=O)O
InChIInChI=1S/C24H36FN7O.C4H4O4/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18;5-3(6)1-2-4(7)8/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H,(H,5,6)(H,7,8)
InChIKeyFQWJSCNALZIGOU-UHFFFAOYSA-N
XLogP1.75
TPSA165.86 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate (CID 69483727) is 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate is CC[NH+]1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.O=C([O-])C=CC(=O)O.
What is the InChIKey of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate?
The InChIKey is FQWJSCNALZIGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O.C4H4O4/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18;5-3(6)1-2-4(7)8/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate?
2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate has a molecular weight of 573.67 g/mol, XLogP of 1.75, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 69483727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).