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

C21H25ClN4O — CID 174681736

IUPAC(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H25ClN4O/c1-14-3-8-18-19(14)20(24-13-23-18)25-9-11-26(12-10-25)21(27)15(2)16-4-6-17(22)7-5-16/h4-7,13-15H,3,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPKRHHEFMGLVZOZ-CABCVRRESA-N
MW384.91 g/mol
LogP3.63
Rot. Bonds3

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

(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 174681736) has the molecular formula C21H25ClN4O and a molecular weight of 384.91 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID174681736
Molecular FormulaC21H25ClN4O
Molecular Weight384.91 g/mol
Exact Mass384.17
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c21
InChIInChI=1S/C21H25ClN4O/c1-14-3-8-18-19(14)20(24-13-23-18)25-9-11-26(12-10-25)21(27)15(2)16-4-6-17(22)7-5-16/h4-7,13-15H,3,8-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyPKRHHEFMGLVZOZ-CABCVRRESA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.91
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-3-(3,3-difluoroazetidin-1-yl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24783328
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;dihydrochloride
CID 24786151
(2S)-3-(4-aminopiperidin-1-yl)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143607114
(2S)-2-(4-chlorophenyl)-3-[2-hydroxyethyl(propan-2-yl)amino]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 70309557
2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458289
(2S)-2-(4-chlorophenyl)-3-(2,2-dimethylpropylamino)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67339234
2-(4-chlorophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 58458205
2-(4-chlorophenyl)-1-[4-(5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 154459061
2-(4-chlorophenyl)-3-[(3R)-3-hydroxypyrrolidin-1-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 140566380
(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
(2S)-2-(4-chlorophenyl)-2-[(2S)-1-(3-hydroxypropyl)pyrrolidin-2-yl]-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 90372209
(2R)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
CID 143607501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 174681736) is (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-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-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@@H](C)c4ccc(Cl)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is PKRHHEFMGLVZOZ-CABCVRRESA-N. The full InChI is InChI=1S/C21H25ClN4O/c1-14-3-8-18-19(14)20(24-13-23-18)25-9-11-26(12-10-25)21(27)15(2)16-4-6-17(22)7-5-16/h4-7,13-15H,3,8-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 384.91 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 174681736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).