3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

C21H26BrN5O2 — CID 87406199

About 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal

3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 87406199) has the molecular formula C21H26BrN5O2 and a molecular weight of 460.38 g/mol. Its IUPAC name is 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

Molecular Properties

• Compound Name: 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• PubChem CID: 87406199
• Molecular Formula: C21H26BrN5O2
• Molecular Weight: 460.38 g/mol
• Exact Mass: 459.13
• IUPAC Name: 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• SMILES: C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(N)C(C=O)c4ccc(Br)cc4)CC3)c21
• InChI: InChI=1S/C21H26BrN5O2/c1-13-10-17(29)19-18(13)21(25-12-24-19)27-8-6-26(7-9-27)20(23)16(11-28)14-2-4-15(22)5-3-14/h2-5,11-13,16-17,20,29H,6-10,23H2,1H3/t13-,16?,17+,20?/m1/s1
• InChIKey: WLRYLNRPFCAOHA-PLINVYDWSA-N
• XLogP: 2.17
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.38
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The IUPAC name of 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 87406199) is 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal.

What is the SMILES notation for 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The canonical SMILES for 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is C[C@@H]1C[C@H](O)c2ncnc(N3CCN(C(N)C(C=O)c4ccc(Br)cc4)CC3)c21.

What is the InChIKey of 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

The InChIKey is WLRYLNRPFCAOHA-PLINVYDWSA-N. The full InChI is InChI=1S/C21H26BrN5O2/c1-13-10-17(29)19-18(13)21(25-12-24-19)27-8-6-26(7-9-27)20(23)16(11-28)14-2-4-15(22)5-3-14/h2-5,11-13,16-17,20,29H,6-10,23H2,1H3/t13-,16?,17+,20?/m1/s1.

What are the key properties of 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal?

3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal has a molecular weight of 460.38 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-2-(4-bromophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal is sourced from PubChem (CID 87406199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).