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

C21H25BrFN5O2 — CID 87404367

About 3-amino-2-(4-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (PubChem CID 87404367) has the molecular formula C21H25BrFN5O2 and a molecular weight of 478.37 g/mol. Its IUPAC name is 3-amino-2-(4-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
• PubChem CID: 87404367
• Molecular Formula: C21H25BrFN5O2
• Molecular Weight: 478.37 g/mol
• Exact Mass: 477.12
• IUPAC Name: 3-amino-2-(4-bromo-3-fluorophenyl)-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)c(F)c4)CC3)c21
• InChI: InChI=1S/C21H25BrFN5O2/c1-12-8-17(30)19-18(12)21(26-11-25-19)28-6-4-27(5-7-28)20(24)14(10-29)13-2-3-15(22)16(23)9-13/h2-3,9-12,14,17,20,30H,4-8,24H2,1H3/t12-,14?,17+,20?/m1/s1
• InChIKey: SYNGVRSHTOFCNL-BGPGQRMJSA-N
• XLogP: 2.31
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.37
LogP ≤ 5	2.31
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-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-3-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal (CID 87404367) is 3-amino-2-(4-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-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)c(F)c4)CC3)c21.

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

The InChIKey is SYNGVRSHTOFCNL-BGPGQRMJSA-N. The full InChI is InChI=1S/C21H25BrFN5O2/c1-12-8-17(30)19-18(12)21(26-11-25-19)28-6-4-27(5-7-28)20(24)14(10-29)13-2-3-15(22)16(23)9-13/h2-3,9-12,14,17,20,30H,4-8,24H2,1H3/t12-,14?,17+,20?/m1/s1.

What are the key properties of 3-amino-2-(4-bromo-3-fluorophenyl)-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-bromo-3-fluorophenyl)-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 478.37 g/mol, XLogP of 2.31, 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-bromo-3-fluorophenyl)-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 87404367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).