5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C29H36FN9O — CID 59628459

About 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 59628459) has the molecular formula C29H36FN9O and a molecular weight of 545.67 g/mol. Its IUPAC name is 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 59628459
• Molecular Formula: C29H36FN9O
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.30
• IUPAC Name: 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(CN3CCN(CCCCF)CC3)cc2)cn1
• InChI: InChI=1S/C29H36FN9O/c30-8-1-2-9-36-11-13-37(14-12-36)21-22-3-5-24(6-4-22)39-10-7-25-26(23-19-32-28(31)33-20-23)34-29(35-27(25)39)38-15-17-40-18-16-38/h3-7,10,19-20H,1-2,8-9,11-18,21H2,(H2,31,32,33)
• InChIKey: LPYNCUXVWVIGEV-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 59628459) is 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(CN3CCN(CCCCF)CC3)cc2)cn1.

What is the InChIKey of 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is LPYNCUXVWVIGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9O/c30-8-1-2-9-36-11-13-37(14-12-36)21-22-3-5-24(6-4-22)39-10-7-25-26(23-19-32-28(31)33-20-23)34-29(35-27(25)39)38-15-17-40-18-16-38/h3-7,10,19-20H,1-2,8-9,11-18,21H2,(H2,31,32,33).

What are the key properties of 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 545.67 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[[4-(4-fluorobutyl)piperazin-1-yl]methyl]phenyl]-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 59628459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).