(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

C27H35ClFN5O2 — CID 25170567

About (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone

(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 25170567) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• PubChem CID: 25170567
• Molecular Formula: C27H35ClFN5O2
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.25
• IUPAC Name: (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1C[C@@](C)(O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)c(F)c4)[C@@H]4CCC(C)(C)N4)CC3)c21
• InChI: InChI=1S/C27H35ClFN5O2/c1-16-14-27(4,36)23-21(16)24(31-15-30-23)33-9-11-34(12-10-33)25(35)22(20-7-8-26(2,3)32-20)17-5-6-18(28)19(29)13-17/h5-6,13,15-16,20,22,32,36H,7-12,14H2,1-4H3/t16-,20+,22+,27-/m1/s1
• InChIKey: YEKYBFOXPKLPFD-SURYNDKFSA-N
• XLogP: 3.95
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 25170567) is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is C[C@@H]1C[C@@](C)(O)c2ncnc(N3CCN(C(=O)[C@@H](c4ccc(Cl)c(F)c4)[C@@H]4CCC(C)(C)N4)CC3)c21.

What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

The InChIKey is YEKYBFOXPKLPFD-SURYNDKFSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-16-14-27(4,36)23-21(16)24(31-15-30-23)33-9-11-34(12-10-33)25(35)22(20-7-8-26(2,3)32-20)17-5-6-18(28)19(29)13-17/h5-6,13,15-16,20,22,32,36H,7-12,14H2,1-4H3/t16-,20+,22+,27-/m1/s1.

What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone?

(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 516.06 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethylpyrrolidin-2-yl]-1-[4-[(5R,7R)-7-hydroxy-5,7-dimethyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 25170567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).