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

C25H34ClN5O3 — CID 24788692

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
SMILESCOCCN(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN5O3/c1-17-14-21(32)23-22(17)24(28-16-27-23)30-8-10-31(11-9-30)25(33)20(15-29(2)12-13-34-3)18-4-6-19(26)7-5-18/h4-7,16-17,20-21,32H,8-15H2,1-3H3/t17-,20-,21-/m1/s1
InChIKeyLGGMEBLUKVAAKH-DUXKGJEZSA-N
MW488.03 g/mol
LogP2.68
Rot. Bonds8

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

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one (PubChem CID 24788692) has the molecular formula C25H34ClN5O3 and a molecular weight of 488.03 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
PubChem CID24788692
Molecular FormulaC25H34ClN5O3
Molecular Weight488.03 g/mol
Exact Mass487.24
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one
SMILESCOCCN(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C25H34ClN5O3/c1-17-14-21(32)23-22(17)24(28-16-27-23)30-8-10-31(11-9-30)25(33)20(15-29(2)12-13-34-3)18-4-6-19(26)7-5-18/h4-7,16-17,20-21,32H,8-15H2,1-3H3/t17-,20-,21-/m1/s1
InChIKeyLGGMEBLUKVAAKH-DUXKGJEZSA-N
XLogP2.68
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;ethane
CID 165063356
(2R)-2-(4-chlorophenyl)-4-(dimethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 59670853
3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618292
(2S)-3-amino-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671144
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methoxyamino)propan-1-one
CID 59671164
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
2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 59671068
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(3-methoxyazetidin-1-yl)propan-1-one
CID 24788166
[(2R)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
CID 68847077
(2R)-2-(4-chlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124565372
(2R)-2-(4-chlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 124560021
2-(2-aminoethoxy)-N-[2-[[(2S)-2-(4-chlorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropyl]-propan-2-ylamino]ethyl]-N-methylacetamide;hydrochloride
CID 154984251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one (CID 24788692) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one is COCCN(C)C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
The InChIKey is LGGMEBLUKVAAKH-DUXKGJEZSA-N. The full InChI is InChI=1S/C25H34ClN5O3/c1-17-14-21(32)23-22(17)24(28-16-27-23)30-8-10-31(11-9-30)25(33)20(15-29(2)12-13-34-3)18-4-6-19(26)7-5-18/h4-7,16-17,20-21,32H,8-15H2,1-3H3/t17-,20-,21-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one has a molecular weight of 488.03 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[2-methoxyethyl(methyl)amino]propan-1-one is sourced from PubChem (CID 24788692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).