(2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone

C27H36ClN5O2 — CID 118339955

About (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone

(2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone (PubChem CID 118339955) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
• PubChem CID: 118339955
• Molecular Formula: C27H36ClN5O2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.26
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone
• SMILES: CC(C)N1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H36ClN5O2/c1-17(2)33-10-4-5-21(33)24(19-6-8-20(28)9-7-19)27(35)32-13-11-31(12-14-32)26-23-18(3)15-22(34)25(23)29-16-30-26/h6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3/t18-,21-,22+,24-/m0/s1
• InChIKey: BLBOCVKCGYAKDP-IVDSKFSHSA-N
• XLogP: 3.98
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone (CID 118339955) is (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone is CC(C)N1CCC[C@H]1[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?

The InChIKey is BLBOCVKCGYAKDP-IVDSKFSHSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-17(2)33-10-4-5-21(33)24(19-6-8-20(28)9-7-19)27(35)32-13-11-31(12-14-32)26-23-18(3)15-22(34)25(23)29-16-30-26/h6-9,16-18,21-22,24,34H,4-5,10-15H2,1-3H3/t18-,21-,22+,24-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone?

(2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone has a molecular weight of 498.07 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]ethanone is sourced from PubChem (CID 118339955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).