(2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane

C25H36ClN5O2 — CID 165063356

About (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane

(2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane (PubChem CID 165063356) has the molecular formula C25H36ClN5O2 and a molecular weight of 474.05 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane.

Molecular Properties

• Compound Name: (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane
• PubChem CID: 165063356
• Molecular Formula: C25H36ClN5O2
• Molecular Weight: 474.05 g/mol
• Exact Mass: 473.26
• IUPAC Name: (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane
• SMILES: CC.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN(C)C)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C23H30ClN5O2.C2H6/c1-15-12-19(30)21-20(15)22(26-14-25-21)28-8-10-29(11-9-28)23(31)18(13-27(2)3)16-4-6-17(24)7-5-16;1-2/h4-7,14-15,18-19,30H,8-13H2,1-3H3;1-2H3/t15-,18-,19-;/m1./s1
• InChIKey: ROHZRVWAGIQTCV-UJFDOPBTSA-N
• XLogP: 3.69
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.05
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane?

The IUPAC name of (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane (CID 165063356) is (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane.

What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane?

The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane is CC.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN(C)C)c4ccc(Cl)cc4)CC3)c21.

What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane?

The InChIKey is ROHZRVWAGIQTCV-UJFDOPBTSA-N. The full InChI is InChI=1S/C23H30ClN5O2.C2H6/c1-15-12-19(30)21-20(15)22(26-14-25-21)28-8-10-29(11-9-28)23(31)18(13-27(2)3)16-4-6-17(24)7-5-16;1-2/h4-7,14-15,18-19,30H,8-13H2,1-3H3;1-2H3/t15-,18-,19-;/m1./s1.

What are the key properties of (2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane?

(2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane has a molecular weight of 474.05 g/mol, XLogP of 3.69, 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)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane is sourced from PubChem (CID 165063356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).