2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone

C27H36ClN5O2 — CID 66845138

IUPAC2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4CCC(C)(C)N4C)CC3)c21
InChIInChI=1S/C27H36ClN5O2/c1-17-15-21(34)24-22(17)25(30-16-29-24)32-11-13-33(14-12-32)26(35)23(18-5-7-19(28)8-6-18)20-9-10-27(2,3)31(20)4/h5-8,16-17,20-21,23,34H,9-15H2,1-4H3/t17-,20?,21-,23?/m1/s1
InChIKeyGNMUHTCTEVMICV-LJAXSVQBSA-N
MW498.07 g/mol
LogP3.98
Rot. Bonds4

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

2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone (PubChem CID 66845138) has the molecular formula C27H36ClN5O2 and a molecular weight of 498.07 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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone
PubChem CID66845138
Molecular FormulaC27H36ClN5O2
Molecular Weight498.07 g/mol
Exact Mass497.26
IUPAC Name2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4CCC(C)(C)N4C)CC3)c21
InChIInChI=1S/C27H36ClN5O2/c1-17-15-21(34)24-22(17)25(30-16-29-24)32-11-13-33(14-12-32)26(35)23(18-5-7-19(28)8-6-18)20-9-10-27(2,3)31(20)4/h5-8,16-17,20-21,23,34H,9-15H2,1-4H3/t17-,20?,21-,23?/m1/s1
InChIKeyGNMUHTCTEVMICV-LJAXSVQBSA-N
XLogP3.98
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.07
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone with MolForge

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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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone?
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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone (CID 66845138) is 2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone.
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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone?
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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(c4ccc(Cl)cc4)C4CCC(C)(C)N4C)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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone?
The InChIKey is GNMUHTCTEVMICV-LJAXSVQBSA-N. The full InChI is InChI=1S/C27H36ClN5O2/c1-17-15-21(34)24-22(17)25(30-16-29-24)32-11-13-33(14-12-32)26(35)23(18-5-7-19(28)8-6-18)20-9-10-27(2,3)31(20)4/h5-8,16-17,20-21,23,34H,9-15H2,1-4H3/t17-,20?,21-,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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone?
2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone has a molecular weight of 498.07 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2-(1,5,5-trimethylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 66845138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).