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

C27H36ClN5O3 — CID 66618121

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

2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one (PubChem CID 66618121) has the molecular formula C27H36ClN5O3 and a molecular weight of 514.07 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one
• PubChem CID: 66618121
• Molecular Formula: C27H36ClN5O3
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.25
• IUPAC Name: 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN(C)C4CCOCC4)c4ccc(Cl)cc4)CC3)c21
• InChI: InChI=1S/C27H36ClN5O3/c1-18-15-23(34)25-24(18)26(30-17-29-25)32-9-11-33(12-10-32)27(35)22(19-3-5-20(28)6-4-19)16-31(2)21-7-13-36-14-8-21/h3-6,17-18,21-23,34H,7-16H2,1-2H3/t18-,22?,23-/m1/s1
• InChIKey: GPXSIDKEQZLUST-GHVLARLOSA-N
• XLogP: 3.21
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one (CID 66618121) is 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one.

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

The canonical SMILES for 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CN(C)C4CCOCC4)c4ccc(Cl)cc4)CC3)c21.

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

The InChIKey is GPXSIDKEQZLUST-GHVLARLOSA-N. The full InChI is InChI=1S/C27H36ClN5O3/c1-18-15-23(34)25-24(18)26(30-17-29-25)32-9-11-33(12-10-32)27(35)22(19-3-5-20(28)6-4-19)16-31(2)21-7-13-36-14-8-21/h3-6,17-18,21-23,34H,7-16H2,1-2H3/t18-,22?,23-/m1/s1.

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

2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one has a molecular weight of 514.07 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[methyl(oxan-4-yl)amino]propan-1-one is sourced from PubChem (CID 66618121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).