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

C27H36ClN5O2 — CID 90372209

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

(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 90372209) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 90372209
• Molecular Formula: C27H36ClN5O2
• Molecular Weight: 498.07 g/mol
• Exact Mass: 497.26
• IUPAC Name: (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CCCO)CC3)c21
• InChI: InChI=1S/C27H36ClN5O2/c1-19-5-10-22-24(19)26(30-18-29-22)32-13-15-33(16-14-32)27(35)25(20-6-8-21(28)9-7-20)23-4-2-11-31(23)12-3-17-34/h6-9,18-19,23,25,34H,2-5,10-17H2,1H3/t19-,23+,25+/m1/s1
• InChIKey: PYRXAIRJSHCRIX-VPHKFGTKSA-N
• XLogP: 3.46
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.07
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 90372209) is (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

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

The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)cc4)[C@@H]4CCCN4CCCO)CC3)c21.

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

The InChIKey is PYRXAIRJSHCRIX-VPHKFGTKSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-19-5-10-22-24(19)26(30-18-29-22)32-13-15-33(16-14-32)27(35)25(20-6-8-21(28)9-7-20)23-4-2-11-31(23)12-3-17-34/h6-9,18-19,23,25,34H,2-5,10-17H2,1H3/t19-,23+,25+/m1/s1.

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

(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 498.07 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).