(2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

C25H32ClN5O — CID 71034772

About (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone

(2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (PubChem CID 71034772) has the molecular formula C25H32ClN5O and a molecular weight of 454.02 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
• PubChem CID: 71034772
• Molecular Formula: C25H32ClN5O
• Molecular Weight: 454.02 g/mol
• Exact Mass: 453.23
• IUPAC Name: (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone
• SMILES: CC1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)C[C@@H]3C)c21
• InChI: InChI=1S/C25H32ClN5O/c1-16-5-10-21-22(16)24(29-15-28-21)31-13-12-30(14-17(31)2)25(32)23(20-4-3-11-27-20)18-6-8-19(26)9-7-18/h6-9,15-17,20,23,27H,3-5,10-14H2,1-2H3/t16?,17-,20-,23-/m0/s1
• InChIKey: QMAOHNXQDPKGKF-CLKQXGSTSA-N
• XLogP: 3.75
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.02
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?

The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone (CID 71034772) is (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is CC1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4)C[C@@H]3C)c21.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?

The InChIKey is QMAOHNXQDPKGKF-CLKQXGSTSA-N. The full InChI is InChI=1S/C25H32ClN5O/c1-16-5-10-21-22(16)24(29-15-28-21)31-13-12-30(14-17(31)2)25(32)23(20-4-3-11-27-20)18-6-8-19(26)9-7-18/h6-9,15-17,20,23,27H,3-5,10-14H2,1-2H3/t16?,17-,20-,23-/m0/s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone?

(2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone has a molecular weight of 454.02 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-1-[(3S)-3-methyl-4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]-2-[(2S)-pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 71034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).