N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

C₂₅H₂₆FN₇O — CID 170202505

About N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 170202505) has the molecular formula C₂₅H₂₆FN₇O and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 170202505
• Molecular Formula: C₂₅H₂₆FN₇O
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
• SMILES: CCCOc1ccnc(-c2nc3c(c(N(C)Cc4ncn(-c5cccc(F)c5)n4)n2)CCC3)c1
• InChI: InChI=1S/C25H26FN7O/c1-3-12-34-19-10-11-27-22(14-19)24-29-21-9-5-8-20(21)25(30-24)32(2)15-23-28-16-33(31-23)18-7-4-6-17(26)13-18/h4,6-7,10-11,13-14,16H,3,5,8-9,12,15H2,1-2H3
• InChIKey: UPMJPJOKTVZTRB-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine (CID 170202505) is N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is CCCOc1ccnc(-c2nc3c(c(N(C)Cc4ncn(-c5cccc(F)c5)n4)n2)CCC3)c1.

What is the InChIKey of N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is UPMJPJOKTVZTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-3-12-34-19-10-11-27-22(14-19)24-29-21-9-5-8-20(21)25(30-24)32(2)15-23-28-16-33(31-23)18-7-4-6-17(26)13-18/h4,6-7,10-11,13-14,16H,3,5,8-9,12,15H2,1-2H3.

What are the key properties of N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine?

N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 459.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-N-methyl-2-(4-propoxy-2-pyridinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 170202505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170202505 — identifiers, structure, computed properties (public domain)

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