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

C22H30FN7O — CID 11154562

IUPAC2-N-cyclopent-2-en-1-yl-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(NC2C=CCC2)n1
InChIInChI=1S/C22H30FN7O/c1-3-30-12-6-9-17(30)14-24-20-27-21(25-15-7-4-5-8-15)29-22(28-20)26-16-10-11-19(31-2)18(23)13-16/h4,7,10-11,13,15,17H,3,5-6,8-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyMTMLEUUBBITBFX-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.79
Rot. Bonds9

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

2-N-cyclopent-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 11154562) has the molecular formula C22H30FN7O and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-N-cyclopent-2-en-1-yl-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-cyclopent-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID11154562
Molecular FormulaC22H30FN7O
Molecular Weight427.53 g/mol
Exact Mass427.25
IUPAC Name2-N-cyclopent-2-en-1-yl-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(NC2C=CCC2)n1
InChIInChI=1S/C22H30FN7O/c1-3-30-12-6-9-17(30)14-24-20-27-21(25-15-7-4-5-8-15)29-22(28-20)26-16-10-11-19(31-2)18(23)13-16/h4,7,10-11,13,15,17H,3,5-6,8-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29)
InChIKeyMTMLEUUBBITBFX-UHFFFAOYSA-N
XLogP3.79
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopent-2-en-1-yl-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-cyclopent-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 11154562) is 2-N-cyclopent-2-en-1-yl-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-cyclopent-2-en-1-yl-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-cyclopent-2-en-1-yl-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(NC2C=CCC2)n1.
What is the InChIKey of 2-N-cyclopent-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MTMLEUUBBITBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN7O/c1-3-30-12-6-9-17(30)14-24-20-27-21(25-15-7-4-5-8-15)29-22(28-20)26-16-10-11-19(31-2)18(23)13-16/h4,7,10-11,13,15,17H,3,5-6,8-9,12,14H2,1-2H3,(H3,24,25,26,27,28,29).
What are the key properties of 2-N-cyclopent-2-en-1-yl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-cyclopent-2-en-1-yl-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 427.53 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopent-2-en-1-yl-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 11154562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).