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

C25H32ClN5O2 — CID 58458205

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

2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 58458205) has the molecular formula C25H32ClN5O2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 58458205
• Molecular Formula: C25H32ClN5O2
• Molecular Weight: 470.02 g/mol
• Exact Mass: 469.22
• IUPAC Name: 2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
• SMILES: C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CC[C@H](O)C4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C25H32ClN5O2/c1-17-2-7-22-23(17)24(28-16-27-22)30-10-12-31(13-11-30)25(33)21(15-29-9-8-20(32)14-29)18-3-5-19(26)6-4-18/h3-6,16-17,20-21,32H,2,7-15H2,1H3/t17-,20+,21?/m1/s1
• InChIKey: BSPFJVZMLGDVKC-HXOQZHHGSA-N
• XLogP: 2.68
• 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	470.02
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 58458205) is 2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-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-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C(CN4CC[C@H](O)C4)c4ccc(Cl)cc4)CC3)c21.

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

The InChIKey is BSPFJVZMLGDVKC-HXOQZHHGSA-N. The full InChI is InChI=1S/C25H32ClN5O2/c1-17-2-7-22-23(17)24(28-16-27-22)30-10-12-31(13-11-30)25(33)21(15-29-9-8-20(32)14-29)18-3-5-19(26)6-4-18/h3-6,16-17,20-21,32H,2,7-15H2,1H3/t17-,20+,21?/m1/s1.

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

2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 470.02 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58458205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).