2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide

C28H30ClN5O3 — CID 157134289

About 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide

2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide (PubChem CID 157134289) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide
• PubChem CID: 157134289
• Molecular Formula: C28H30ClN5O3
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1nc2c(c(Oc3cccc(NC(=O)CCl)c3)n1)C=CC2
• InChI: InChI=1S/C28H30ClN5O3/c1-33-11-13-34(14-12-33)21-10-9-19(25(17-21)36-2)15-26-31-24-8-4-7-23(24)28(32-26)37-22-6-3-5-20(16-22)30-27(35)18-29/h3-7,9-10,16-17H,8,11-15,18H2,1-2H3,(H,30,35)
• InChIKey: AJLBRIMGIIPCPL-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide?

The IUPAC name of 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide (CID 157134289) is 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide.

What is the SMILES notation for 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide?

The canonical SMILES for 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide is COc1cc(N2CCN(C)CC2)ccc1Cc1nc2c(c(Oc3cccc(NC(=O)CCl)c3)n1)C=CC2.

What is the InChIKey of 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide?

The InChIKey is AJLBRIMGIIPCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-33-11-13-34(14-12-33)21-10-9-19(25(17-21)36-2)15-26-31-24-8-4-7-23(24)28(32-26)37-22-6-3-5-20(16-22)30-27(35)18-29/h3-7,9-10,16-17H,8,11-15,18H2,1-2H3,(H,30,35).

What are the key properties of 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide?

2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide has a molecular weight of 520.03 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[[2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-yl]oxy]phenyl]acetamide is sourced from PubChem (CID 157134289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).