[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate

C96H129N17O18S3 — CID 158880158

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CNCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C34H46N6O6S.C31H42N6O6S.C31H41N5O6S/c1-38-18-4-7-29(38)33(42)46-26-14-19-39(20-15-26)32(41)24-9-11-25(12-10-24)36-34-35-17-13-31(37-34)40-21-16-27-28(40)6-3-8-30(27)45-22-5-23-47(2,43)44;1-32-21-29(38)43-24-12-16-36(17-13-24)30(39)22-7-9-23(10-8-22)34-31-33-15-11-28(35-31)37-18-14-25-26(37)5-3-6-27(25)42-19-4-20-44(2,40)41;1-3-29(37)42-24-13-17-35(18-14-24)30(38)22-8-10-23(11-9-22)33-31-32-16-12-28(34-31)36-19-15-25-26(36)6-4-7-27(25)41-20-5-21-43(2,39)40/h3,6,8,13,16-17,21,24-26,29H,4-5,7,9-12,14-15,18-20,22-23H2,1-2H3,(H,35,36,37);3,5-6,11,14-15,18,22-24,32H,4,7-10,12-13,16-17,19-21H2,1-2H3,(H,33,34,35);4,6-7,12,15-16,19,22-24H,3,5,8-11,13-14,17-18,20-21H2,1-2H3,(H,32,33,34)/t24?,25?,29-;;/m0../s1
InChIKeyJCXXDGWMTYXSNC-MCCBJDKFSA-N
MW1905.39 g/mol
LogP10.94
Rot. Bonds34

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate (PubChem CID 158880158) has the molecular formula C96H129N17O18S3 and a molecular weight of 1905.39 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate
PubChem CID158880158
Molecular FormulaC96H129N17O18S3
Molecular Weight1905.39 g/mol
Exact Mass1903.89
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CNCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C34H46N6O6S.C31H42N6O6S.C31H41N5O6S/c1-38-18-4-7-29(38)33(42)46-26-14-19-39(20-15-26)32(41)24-9-11-25(12-10-24)36-34-35-17-13-31(37-34)40-21-16-27-28(40)6-3-8-30(27)45-22-5-23-47(2,43)44;1-32-21-29(38)43-24-12-16-36(17-13-24)30(39)22-7-9-23(10-8-22)34-31-33-15-11-28(35-31)37-18-14-25-26(37)5-3-6-27(25)42-19-4-20-44(2,40)41;1-3-29(37)42-24-13-17-35(18-14-24)30(38)22-8-10-23(11-9-22)33-31-32-16-12-28(34-31)36-19-15-25-26(36)6-4-7-27(25)41-20-5-21-43(2,39)40/h3,6,8,13,16-17,21,24-26,29H,4-5,7,9-12,14-15,18-20,22-23H2,1-2H3,(H,35,36,37);3,5-6,11,14-15,18,22-24,32H,4,7-10,12-13,16-17,19-21H2,1-2H3,(H,33,34,35);4,6-7,12,15-16,19,22-24H,3,5,8-11,13-14,17-18,20-21H2,1-2H3,(H,32,33,34)/t24?,25?,29-;;/m0../s1
InChIKeyJCXXDGWMTYXSNC-MCCBJDKFSA-N
XLogP10.94
TPSA413.43 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001905.39
LogP ≤ 510.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate with MolForge

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Related Compounds

(4-Hydroxy-piperidin-1-yl)-(4-{4-[4-(3-methanesulfonyl-propoxy)-indol-1-yl]-pyrimidin-2-ylamino}-cyclohexyl)-methanone
CID 58017084
(4,4-Difluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743368
N,N-diethyl-4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 59743445
[(3R)-3-fluoropyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743461
(4-Methoxypiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743505
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743507
[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 54754672
[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 54754917
[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 54755145
[2-(1,1-difluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-[4-[[4-[4-[(1,1-dioxothiolan-3-yl)methoxy]indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 58542171
(4-Fluoropiperidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 59743527
(3-Fluoropyrrolidin-1-yl)-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 72372954

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate (CID 158880158) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate.
What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate is CCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CNCC(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.
What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate?
The InChIKey is JCXXDGWMTYXSNC-MCCBJDKFSA-N. The full InChI is InChI=1S/C34H46N6O6S.C31H42N6O6S.C31H41N5O6S/c1-38-18-4-7-29(38)33(42)46-26-14-19-39(20-15-26)32(41)24-9-11-25(12-10-24)36-34-35-17-13-31(37-34)40-21-16-27-28(40)6-3-8-30(27)45-22-5-23-47(2,43)44;1-32-21-29(38)43-24-12-16-36(17-13-24)30(39)22-7-9-23(10-8-22)34-31-33-15-11-28(35-31)37-18-14-25-26(37)5-3-6-27(25)42-19-4-20-44(2,40)41;1-3-29(37)42-24-13-17-35(18-14-24)30(38)22-8-10-23(11-9-22)33-31-32-16-12-28(34-31)36-19-15-25-26(36)6-4-7-27(25)41-20-5-21-43(2,39)40/h3,6,8,13,16-17,21,24-26,29H,4-5,7,9-12,14-15,18-20,22-23H2,1-2H3,(H,35,36,37);3,5-6,11,14-15,18,22-24,32H,4,7-10,12-13,16-17,19-21H2,1-2H3,(H,33,34,35);4,6-7,12,15-16,19,22-24H,3,5,8-11,13-14,17-18,20-21H2,1-2H3,(H,32,33,34)/t24?,25?,29-;;/m0../s1.
What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate has a molecular weight of 1905.39 g/mol, XLogP of 10.94, 34 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-(methylamino)acetate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] propanoate is sourced from PubChem (CID 158880158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).