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

C26H35ClN6O2 — CID 118327420

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCNCC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C26H35ClN6O2/c1-17-14-22(34)24-23(17)25(31-16-30-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-29-20-6-8-28-9-7-20/h2-5,16-17,20-22,28-29,34H,6-15H2,1H3/t17?,21-,22-/m1/s1
InChIKeyZITXULFFYAZXGE-TWBYEDGTSA-N
MW499.06 g/mol
LogP2.44
Rot. Bonds6

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

(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one (PubChem CID 118327420) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one
PubChem CID118327420
Molecular FormulaC26H35ClN6O2
Molecular Weight499.06 g/mol
Exact Mass498.25
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCNCC4)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C26H35ClN6O2/c1-17-14-22(34)24-23(17)25(31-16-30-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-29-20-6-8-28-9-7-20/h2-5,16-17,20-22,28-29,34H,6-15H2,1H3/t17?,21-,22-/m1/s1
InChIKeyZITXULFFYAZXGE-TWBYEDGTSA-N
XLogP2.44
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)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

Related Compounds

(2S)-2-(4-chlorophenyl)-3-(cyclohexylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671179
(2S)-2-(4-chlorophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 59671182
(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
[(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
(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
(2S)-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;dihydrochloride
CID 70678250
3-[(1-acetylpiperidin-4-yl)amino]-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339828
(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
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
2-(4-chlorophenyl)-3-(2-fluoroethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 87076728
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-[[(3S)-pyrrolidin-3-yl]amino]propan-1-one
CID 70308905

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one (CID 118327420) is (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one is CC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCNCC4)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one?
The InChIKey is ZITXULFFYAZXGE-TWBYEDGTSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c1-17-14-22(34)24-23(17)25(31-16-30-24)32-10-12-33(13-11-32)26(35)21(18-2-4-19(27)5-3-18)15-29-20-6-8-28-9-7-20/h2-5,16-17,20-22,28-29,34H,6-15H2,1H3/t17?,21-,22-/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one has a molecular weight of 499.06 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(piperidin-4-ylamino)propan-1-one is sourced from PubChem (CID 118327420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).