2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

C28H33FN6 — CID 142159365

IUPAC2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(CCc1c[nH]c2c1CC=CC1CC21)c1nc(Nc2cccc(F)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C28H33FN6/c1-34(14-11-20-18-30-27-23(20)10-5-7-19-15-24(19)27)28-32-25(31-22-9-6-8-21(29)16-22)17-26(33-28)35-12-3-2-4-13-35/h5-9,16-19,24,30H,2-4,10-15H2,1H3,(H,31,32,33)
InChIKeyLDAFBOVMJGAGLN-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.57
Rot. Bonds7

About 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 142159365) has the molecular formula C28H33FN6 and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID142159365
Molecular FormulaC28H33FN6
Molecular Weight472.61 g/mol
Exact Mass472.28
IUPAC Name2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(CCc1c[nH]c2c1CC=CC1CC21)c1nc(Nc2cccc(F)c2)cc(N2CCCCC2)n1
InChIInChI=1S/C28H33FN6/c1-34(14-11-20-18-30-27-23(20)10-5-7-19-15-24(19)27)28-32-25(31-22-9-6-8-21(29)16-22)17-26(33-28)35-12-3-2-4-13-35/h5-9,16-19,24,30H,2-4,10-15H2,1H3,(H,31,32,33)
InChIKeyLDAFBOVMJGAGLN-UHFFFAOYSA-N
XLogP5.57
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 142159365) is 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is CN(CCc1c[nH]c2c1CC=CC1CC21)c1nc(Nc2cccc(F)c2)cc(N2CCCCC2)n1.
What is the InChIKey of 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is LDAFBOVMJGAGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6/c1-34(14-11-20-18-30-27-23(20)10-5-7-19-15-24(19)27)28-32-25(31-22-9-6-8-21(29)16-22)17-26(33-28)35-12-3-2-4-13-35/h5-9,16-19,24,30H,2-4,10-15H2,1H3,(H,31,32,33).
What are the key properties of 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 472.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(11-azatricyclo[6.3.0.02,4]undeca-1(8),5,9-trien-9-yl)ethyl]-4-N-(3-fluorophenyl)-2-N-methyl-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 142159365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).