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

C29H40BrN5O2 — CID 67381643

IUPAC(2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCC(C)(C)CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C29H40BrN5O2/c1-19-16-24(36)26-25(19)27(33-18-32-26)34-12-14-35(15-13-34)28(37)23(20-4-6-21(30)7-5-20)17-31-22-8-10-29(2,3)11-9-22/h4-7,18-19,22-24,31,36H,8-17H2,1-3H3/t19?,23-,24-/m1/s1
InChIKeyLXYGYMUEGJOHPL-QLGUMYEUSA-N
MW570.58 g/mol
LogP4.77
Rot. Bonds6

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

(2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 67381643) has the molecular formula C29H40BrN5O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID67381643
Molecular FormulaC29H40BrN5O2
Molecular Weight570.58 g/mol
Exact Mass569.24
IUPAC Name(2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCC(C)(C)CC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C29H40BrN5O2/c1-19-16-24(36)26-25(19)27(33-18-32-26)34-12-14-35(15-13-34)28(37)23(20-4-6-21(30)7-5-20)17-31-22-8-10-29(2,3)11-9-22/h4-7,18-19,22-24,31,36H,8-17H2,1-3H3/t19?,23-,24-/m1/s1
InChIKeyLXYGYMUEGJOHPL-QLGUMYEUSA-N
XLogP4.77
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(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
2-(4-bromophenyl)-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 66618293
(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
(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
CID 24788970
(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
(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylpropylamino)butan-1-one
CID 59670924
(2S)-2-(4-bromophenyl)-3-[cyclopropylmethyl(methyl)amino]-1-[4-[(7S)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 67381751
2-(4-fluorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(methylamino)propan-1-one
CID 59670630
(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 67381643) is (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is CC1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CNC4CCC(C)(C)CC4)c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is LXYGYMUEGJOHPL-QLGUMYEUSA-N. The full InChI is InChI=1S/C29H40BrN5O2/c1-19-16-24(36)26-25(19)27(33-18-32-26)34-12-14-35(15-13-34)28(37)23(20-4-6-21(30)7-5-20)17-31-22-8-10-29(2,3)11-9-22/h4-7,18-19,22-24,31,36H,8-17H2,1-3H3/t19?,23-,24-/m1/s1.
What are the key properties of (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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 570.58 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)-3-[(4,4-dimethylcyclohexyl)amino]-1-[4-[(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 67381643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).