[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate

C101H140N18O18S3 — CID 157353680

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate
SMILESCCC(C)[C@H](NC)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CCN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCN)CC3)CC2)n1
InChIInChI=1S/C35H48N6O6S.C35H50N6O6S.C31H42N6O6S/c1-3-39-19-5-8-30(39)34(43)47-27-15-20-40(21-16-27)33(42)25-10-12-26(13-11-25)37-35-36-18-14-32(38-35)41-22-17-28-29(41)7-4-9-31(28)46-23-6-24-48(2,44)45;1-5-24(2)32(36-3)34(43)47-27-15-19-40(20-16-27)33(42)25-10-12-26(13-11-25)38-35-37-18-14-31(39-35)41-21-17-28-29(41)8-6-9-30(28)46-22-7-23-48(4,44)45;1-44(40,41)21-3-20-42-27-5-2-4-26-25(27)14-19-37(26)28-11-16-33-31(35-28)34-23-8-6-22(7-9-23)30(39)36-17-12-24(13-18-36)43-29(38)10-15-32/h4,7,9,14,17-18,22,25-27,30H,3,5-6,8,10-13,15-16,19-21,23-24H2,1-2H3,(H,36,37,38);6,8-9,14,17-18,21,24-27,32,36H,5,7,10-13,15-16,19-20,22-23H2,1-4H3,(H,37,38,39);2,4-5,11,14,16,19,22-24H,3,6-10,12-13,15,17-18,20-21,32H2,1H3,(H,33,34,35)/t25?,26?,30-;24?,25?,26?,32-;/m00./s1
InChIKeyBHVDDDASMVRMLR-AZQLXLESSA-N
MW1990.54 g/mol
LogP11.68
Rot. Bonds38

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate (PubChem CID 157353680) has the molecular formula C101H140N18O18S3 and a molecular weight of 1990.54 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate
PubChem CID157353680
Molecular FormulaC101H140N18O18S3
Molecular Weight1990.54 g/mol
Exact Mass1988.98
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate
SMILESCCC(C)[C@H](NC)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CCN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCN)CC3)CC2)n1
InChIInChI=1S/C35H48N6O6S.C35H50N6O6S.C31H42N6O6S/c1-3-39-19-5-8-30(39)34(43)47-27-15-20-40(21-16-27)33(42)25-10-12-26(13-11-25)37-35-36-18-14-32(38-35)41-22-17-28-29(41)7-4-9-31(28)46-23-6-24-48(2,44)45;1-5-24(2)32(36-3)34(43)47-27-15-19-40(20-16-27)33(42)25-10-12-26(13-11-25)38-35-37-18-14-31(39-35)41-21-17-28-29(41)8-6-9-30(28)46-22-7-23-48(4,44)45;1-44(40,41)21-3-20-42-27-5-2-4-26-25(27)14-19-37(26)28-11-16-33-31(35-28)34-23-8-6-22(7-9-23)30(39)36-17-12-24(13-18-36)43-29(38)10-15-32/h4,7,9,14,17-18,22,25-27,30H,3,5-6,8,10-13,15-16,19-21,23-24H2,1-2H3,(H,36,37,38);6,8-9,14,17-18,21,24-27,32,36H,5,7,10-13,15-16,19-20,22-23H2,1-4H3,(H,37,38,39);2,4-5,11,14,16,19,22-24H,3,6-10,12-13,15,17-18,20-21,32H2,1H3,(H,33,34,35)/t25?,26?,30-;24?,25?,26?,32-;/m00./s1
InChIKeyBHVDDDASMVRMLR-AZQLXLESSA-N
XLogP11.68
TPSA439.45 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.54
LogP ≤ 511.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

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] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate 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
[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
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-methylpyrrolidine-2-carboxylate
CID 44476450

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] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate (CID 157353680) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate.
What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate is CCC(C)[C@H](NC)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CCN1CCC[C@H]1C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)CCN)CC3)CC2)n1.
What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate?
The InChIKey is BHVDDDASMVRMLR-AZQLXLESSA-N. The full InChI is InChI=1S/C35H48N6O6S.C35H50N6O6S.C31H42N6O6S/c1-3-39-19-5-8-30(39)34(43)47-27-15-20-40(21-16-27)33(42)25-10-12-26(13-11-25)37-35-36-18-14-32(38-35)41-22-17-28-29(41)7-4-9-31(28)46-23-6-24-48(2,44)45;1-5-24(2)32(36-3)34(43)47-27-15-19-40(20-16-27)33(42)25-10-12-26(13-11-25)38-35-37-18-14-31(39-35)41-21-17-28-29(41)8-6-9-30(28)46-22-7-23-48(4,44)45;1-44(40,41)21-3-20-42-27-5-2-4-26-25(27)14-19-37(26)28-11-16-33-31(35-28)34-23-8-6-22(7-9-23)30(39)36-17-12-24(13-18-36)43-29(38)10-15-32/h4,7,9,14,17-18,22,25-27,30H,3,5-6,8,10-13,15-16,19-21,23-24H2,1-2H3,(H,36,37,38);6,8-9,14,17-18,21,24-27,32,36H,5,7,10-13,15-16,19-20,22-23H2,1-4H3,(H,37,38,39);2,4-5,11,14,16,19,22-24H,3,6-10,12-13,15,17-18,20-21,32H2,1H3,(H,33,34,35)/t25?,26?,30-;24?,25?,26?,32-;/m00./s1.
What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate has a molecular weight of 1990.54 g/mol, XLogP of 11.68, 38 rotatable bonds, 5 hydrogen bond donors, and 33 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] 3-aminopropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-1-ethylpyrrolidine-2-carboxylate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-3-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 157353680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).