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

C22H28FN5O2 — CID 59670630

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

2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one (PubChem CID 59670630) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one
• PubChem CID: 59670630
• Molecular Formula: C22H28FN5O2
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.22
• IUPAC Name: 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one
• SMILES: CNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C22H28FN5O2/c1-14-11-18(29)20-19(14)21(26-13-25-20)27-7-9-28(10-8-27)22(30)17(12-24-2)15-3-5-16(23)6-4-15/h3-6,13-14,17-18,24,29H,7-12H2,1-2H3/t14-,17?,18-/m1/s1
• InChIKey: RGOKOXJZWWCPIM-FHKHCFAMSA-N
• XLogP: 1.81
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one (CID 59670630) is 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one.

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

The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one is CNCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(F)cc1.

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

The InChIKey is RGOKOXJZWWCPIM-FHKHCFAMSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14-11-18(29)20-19(14)21(26-13-25-20)27-7-9-28(10-8-27)22(30)17(12-24-2)15-3-5-16(23)6-4-15/h3-6,13-14,17-18,24,29H,7-12H2,1-2H3/t14-,17?,18-/m1/s1.

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

2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one has a molecular weight of 413.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one is sourced from PubChem (CID 59670630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).