2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid

C25H36FN7O3 — CID 11318045

IUPAC2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C(=O)O)C2CCCCC2)n1
InChIInChI=1S/C25H36FN7O3/c1-3-33-13-7-10-18(33)15-27-23-30-24(28-17-11-12-20(36-2)19(26)14-17)32-25(31-23)29-21(22(34)35)16-8-5-4-6-9-16/h11-12,14,16,18,21H,3-10,13,15H2,1-2H3,(H,34,35)(H3,27,28,29,30,31,32)
InChIKeyHSHBPXZGLJZZSQ-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.10
Rot. Bonds11

About 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid

2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 11318045) has the molecular formula C25H36FN7O3 and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID11318045
Molecular FormulaC25H36FN7O3
Molecular Weight501.61 g/mol
Exact Mass501.29
IUPAC Name2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C(=O)O)C2CCCCC2)n1
InChIInChI=1S/C25H36FN7O3/c1-3-33-13-7-10-18(33)15-27-23-30-24(28-17-11-12-20(36-2)19(26)14-17)32-25(31-23)29-21(22(34)35)16-8-5-4-6-9-16/h11-12,14,16,18,21H,3-10,13,15H2,1-2H3,(H,34,35)(H3,27,28,29,30,31,32)
InChIKeyHSHBPXZGLJZZSQ-UHFFFAOYSA-N
XLogP4.10
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 11318045) is 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC(C(=O)O)C2CCCCC2)n1.
What is the InChIKey of 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is HSHBPXZGLJZZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN7O3/c1-3-33-13-7-10-18(33)15-27-23-30-24(28-17-11-12-20(36-2)19(26)14-17)32-25(31-23)29-21(22(34)35)16-8-5-4-6-9-16/h11-12,14,16,18,21H,3-10,13,15H2,1-2H3,(H,34,35)(H3,27,28,29,30,31,32).
What are the key properties of 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 501.61 g/mol, XLogP of 4.10, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[4-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(3-fluoro-4-methoxyanilino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 11318045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).