N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine

C26H28ClFN8O — CID 88585432

About N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine

N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine (PubChem CID 88585432) has the molecular formula C26H28ClFN8O and a molecular weight of 523.02 g/mol. Its IUPAC name is N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine
• PubChem CID: 88585432
• Molecular Formula: C26H28ClFN8O
• Molecular Weight: 523.02 g/mol
• Exact Mass: 522.21
• IUPAC Name: N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine
• SMILES: Cc1ncn(-c2ccc(N)cc2OCCNCCNc2nc(Cl)nc3c2CCC3c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H28ClFN8O/c1-16-32-15-36(35-16)22-9-6-19(29)14-23(22)37-13-12-30-10-11-31-25-21-8-7-20(24(21)33-26(27)34-25)17-2-4-18(28)5-3-17/h2-6,9,14-15,20,30H,7-8,10-13,29H2,1H3,(H,31,33,34)
• InChIKey: CRJLPDZTZPPLKB-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 115.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine?

The IUPAC name of N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine (CID 88585432) is N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine.

What is the SMILES notation for N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine?

The canonical SMILES for N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine is Cc1ncn(-c2ccc(N)cc2OCCNCCNc2nc(Cl)nc3c2CCC3c2ccc(F)cc2)n1.

What is the InChIKey of N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine?

The InChIKey is CRJLPDZTZPPLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN8O/c1-16-32-15-36(35-16)22-9-6-19(29)14-23(22)37-13-12-30-10-11-31-25-21-8-7-20(24(21)33-26(27)34-25)17-2-4-18(28)5-3-17/h2-6,9,14-15,20,30H,7-8,10-13,29H2,1H3,(H,31,33,34).

What are the key properties of N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine?

N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine has a molecular weight of 523.02 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-amino-2-(3-methyl-1,2,4-triazol-1-yl)phenoxy]ethyl]-N'-[2-chloro-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 88585432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).