[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C29H40BrN5O2 — CID 68742385

IUPAC[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCCO[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIInChI=1S/C29H40BrN5O2/c1-6-37-25-16-22-15-23(30)7-8-24(22)27(25)35-14-13-34(17-19(35)2)29(5)9-11-33(12-10-29)28(36)26-20(3)31-18-32-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25-,27+/m0/s1
InChIKeyLYXZRHXQLWZOOK-YDOVEJIGSA-N
MW570.58 g/mol
LogP4.56
Rot. Bonds5

About [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 68742385) has the molecular formula C29H40BrN5O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID68742385
Molecular FormulaC29H40BrN5O2
Molecular Weight570.58 g/mol
Exact Mass569.24
IUPAC Name[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCCO[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIInChI=1S/C29H40BrN5O2/c1-6-37-25-16-22-15-23(30)7-8-24(22)27(25)35-14-13-34(17-19(35)2)29(5)9-11-33(12-10-29)28(36)26-20(3)31-18-32-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25-,27+/m0/s1
InChIKeyLYXZRHXQLWZOOK-YDOVEJIGSA-N
XLogP4.56
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone with MolForge

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Related Compounds

[4-[4-(5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl)-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
CID 73003077
[4-[(3S)-4-[(2R)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(1,8-naphthyridin-4-yl)methanone
CID 11657144
cinnolin-4-yl-[4-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 68776291
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[6-(fluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 90083386
[(3aS,6aR)-5-[(3S)-4-[(1S,2S)-2-ethoxy-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 46882074
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11587992
[4-[4-[(E)-C-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-N-ethoxycarbonimidoyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 89085809
(5R)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3-[(4-ethoxycyclohexyl)methyl]-3,9-diazaspiro[5.5]undecan-4-one
CID 44570308
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
bromomethane;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 11498592
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(S)-(1-methylsulfonylpiperidin-4-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 122408954
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3R)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 143284348

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 68742385) is [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is CCO[C@H]1Cc2cc(Br)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C.
What is the InChIKey of [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is LYXZRHXQLWZOOK-YDOVEJIGSA-N. The full InChI is InChI=1S/C29H40BrN5O2/c1-6-37-25-16-22-15-23(30)7-8-24(22)27(25)35-14-13-34(17-19(35)2)29(5)9-11-33(12-10-29)28(36)26-20(3)31-18-32-21(26)4/h7-8,15,18-19,25,27H,6,9-14,16-17H2,1-5H3/t19-,25-,27+/m0/s1.
What are the key properties of [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 570.58 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-4-[(1R,2S)-5-bromo-2-ethoxy-2,3-dihydro-1H-inden-1-yl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 68742385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).