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

C23H29ClFN5O2 — CID 87076728

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

2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 87076728) has the molecular formula C23H29ClFN5O2 and a molecular weight of 461.97 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 87076728
• Molecular Formula: C23H29ClFN5O2
• Molecular Weight: 461.97 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCCF)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C23H29ClFN5O2/c1-15-12-19(31)21-20(15)22(28-14-27-21)29-8-10-30(11-9-29)23(32)18(13-26-7-6-25)16-2-4-17(24)5-3-16/h2-5,14-15,18-19,26,31H,6-13H2,1H3/t15-,18?,19-/m1/s1
• InChIKey: FBKMTIFHOJFMDP-QYHYLKRQSA-N
• XLogP: 2.66
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.97
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 87076728) is 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

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

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

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

The InChIKey is FBKMTIFHOJFMDP-QYHYLKRQSA-N. The full InChI is InChI=1S/C23H29ClFN5O2/c1-15-12-19(31)21-20(15)22(28-14-27-21)29-8-10-30(11-9-29)23(32)18(13-26-7-6-25)16-2-4-17(24)5-3-16/h2-5,14-15,18-19,26,31H,6-13H2,1H3/t15-,18?,19-/m1/s1.

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

2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 461.97 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 87076728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).