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

C22H27ClFN5O2 — CID 59670795

IUPAC(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CC(O)c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21
InChIInChI=1S/C22H27ClFN5O2/c1-12-7-18(30)20-19(12)21(27-11-26-20)29-6-5-28(10-13(29)2)22(31)17(25)9-14-3-4-15(23)16(24)8-14/h3-4,8,11-13,17-18,30H,5-7,9-10,25H2,1-2H3/t12-,13+,17-,18?/m1/s1
InChIKeyIAJISHPPISWUQW-UGDMHMSLSA-N
MW447.94 g/mol
LogP2.42
Rot. Bonds4

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

(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one (PubChem CID 59670795) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one
PubChem CID59670795
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CC(O)c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21
InChIInChI=1S/C22H27ClFN5O2/c1-12-7-18(30)20-19(12)21(27-11-26-20)29-6-5-28(10-13(29)2)22(31)17(25)9-14-3-4-15(23)16(24)8-14/h3-4,8,11-13,17-18,30H,5-7,9-10,25H2,1-2H3/t12-,13+,17-,18?/m1/s1
InChIKeyIAJISHPPISWUQW-UGDMHMSLSA-N
XLogP2.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618146
2-amino-3-(3,4-dichlorophenyl)-1-[4-[(5S,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122462087
[(2R)-3-(4-chlorophenyl)-1-[(3S)-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 68884130
(2S)-3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67381447
3-amino-2-(4-chloro-3-fluorophenyl)-1-[4-[(5R,7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 66618190
2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 154558500
(2S)-2-(5-chlorothiophen-2-yl)-1-[(3S)-4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-2-[(2S)-1-methylpyrrolidin-2-yl]ethanone
CID 25172034
(2R)-4-amino-2-(4-chloro-2-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 135136402
(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
3-amino-2-(4-chloro-3-fluorophenyl)-3-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propanal
CID 87406268
(2R)-2-(3,4-dichlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 155260579
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one (CID 59670795) is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one is C[C@@H]1CC(O)c2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21.
What is the InChIKey of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one?
The InChIKey is IAJISHPPISWUQW-UGDMHMSLSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-12-7-18(30)20-19(12)21(27-11-26-20)29-6-5-28(10-13(29)2)22(31)17(25)9-14-3-4-15(23)16(24)8-14/h3-4,8,11-13,17-18,30H,5-7,9-10,25H2,1-2H3/t12-,13+,17-,18?/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one?
(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one has a molecular weight of 447.94 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-4-[(5R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 59670795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).