2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal

C25H34BrN5O3 — CID 87405622

About 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal

2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal (PubChem CID 87405622) has the molecular formula C25H34BrN5O3 and a molecular weight of 532.48 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal
• PubChem CID: 87405622
• Molecular Formula: C25H34BrN5O3
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal
• SMILES: COCCNC(CC(C=O)c1ccc(Br)cc1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1
• InChI: InChI=1S/C25H34BrN5O3/c1-17-13-21(33)24-23(17)25(29-16-28-24)31-10-8-30(9-11-31)22(27-7-12-34-2)14-19(15-32)18-3-5-20(26)6-4-18/h3-6,15-17,19,21-22,27,33H,7-14H2,1-2H3/t17-,19?,21-,22?/m1/s1
• InChIKey: PGQPGWPUMFRUQQ-FUGLIDABSA-N
• XLogP: 2.84
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal?

The IUPAC name of 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal (CID 87405622) is 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal.

What is the SMILES notation for 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal?

The canonical SMILES for 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal is COCCNC(CC(C=O)c1ccc(Br)cc1)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1.

What is the InChIKey of 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal?

The InChIKey is PGQPGWPUMFRUQQ-FUGLIDABSA-N. The full InChI is InChI=1S/C25H34BrN5O3/c1-17-13-21(33)24-23(17)25(29-16-28-24)31-10-8-30(9-11-31)22(27-7-12-34-2)14-19(15-32)18-3-5-20(26)6-4-18/h3-6,15-17,19,21-22,27,33H,7-14H2,1-2H3/t17-,19?,21-,22?/m1/s1.

What are the key properties of 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal?

2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal has a molecular weight of 532.48 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methoxyethylamino)butanal is sourced from PubChem (CID 87405622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).