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

C28H38ClFN6O2 — CID 155260557

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(N(C)C)CC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C28H38ClFN6O2/c1-18-14-24(37)26-25(18)27(32-17-31-26)35-10-12-36(13-11-35)28(38)21(19-4-5-22(29)23(30)15-19)16-34-8-6-20(7-9-34)33(2)3/h4-5,15,17-18,20-21,24,37H,6-14,16H2,1-3H3/t18-,21-,24-/m1/s1
InChIKeyWXXPOGLJZPTXQT-MEKIYTOJSA-N
MW545.10 g/mol
LogP3.27
Rot. Bonds6

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

(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 155260557) has the molecular formula C28H38ClFN6O2 and a molecular weight of 545.10 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID155260557
Molecular FormulaC28H38ClFN6O2
Molecular Weight545.10 g/mol
Exact Mass544.27
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(N(C)C)CC4)c4ccc(Cl)c(F)c4)CC3)c21
InChIInChI=1S/C28H38ClFN6O2/c1-18-14-24(37)26-25(18)27(32-17-31-26)35-10-12-36(13-11-35)28(38)21(19-4-5-22(29)23(30)15-19)16-34-8-6-20(7-9-34)33(2)3/h4-5,15,17-18,20-21,24,37H,6-14,16H2,1-3H3/t18-,21-,24-/m1/s1
InChIKeyWXXPOGLJZPTXQT-MEKIYTOJSA-N
XLogP3.27
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 155260557) is (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CN4CCC(N(C)C)CC4)c4ccc(Cl)c(F)c4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is WXXPOGLJZPTXQT-MEKIYTOJSA-N. The full InChI is InChI=1S/C28H38ClFN6O2/c1-18-14-24(37)26-25(18)27(32-17-31-26)35-10-12-36(13-11-35)28(38)21(19-4-5-22(29)23(30)15-19)16-34-8-6-20(7-9-34)33(2)3/h4-5,15,17-18,20-21,24,37H,6-14,16H2,1-3H3/t18-,21-,24-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 545.10 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-3-[4-(dimethylamino)piperidin-1-yl]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 155260557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).