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

C26H36BrN5O2 — CID 59670924

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

(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one (PubChem CID 59670924) has the molecular formula C26H36BrN5O2 and a molecular weight of 530.51 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one.

Molecular Properties

• Compound Name: (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
• PubChem CID: 59670924
• Molecular Formula: C26H36BrN5O2
• Molecular Weight: 530.51 g/mol
• Exact Mass: 529.21
• IUPAC Name: (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
• SMILES: CC(C)CNCC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Br)cc1
• InChI: InChI=1S/C26H36BrN5O2/c1-17(2)15-28-9-8-21(19-4-6-20(27)7-5-19)26(34)32-12-10-31(11-13-32)25-23-18(3)14-22(33)24(23)29-16-30-25/h4-7,16-18,21-22,28,33H,8-15H2,1-3H3/t18-,21-,22-/m1/s1
• InChIKey: YHRBPBWDXDCHRM-STZQEDGTSA-N
• XLogP: 3.85
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.51
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one (CID 59670924) is (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one.

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

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

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

The InChIKey is YHRBPBWDXDCHRM-STZQEDGTSA-N. The full InChI is InChI=1S/C26H36BrN5O2/c1-17(2)15-28-9-8-21(19-4-6-20(27)7-5-19)26(34)32-12-10-31(11-13-32)25-23-18(3)14-22(33)24(23)29-16-30-25/h4-7,16-18,21-22,28,33H,8-15H2,1-3H3/t18-,21-,22-/m1/s1.

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

(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one has a molecular weight of 530.51 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one is sourced from PubChem (CID 59670924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).