[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate

C97H134N18O18S3 — CID 157167003

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
SMILESCC(C)(N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC(C)C[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.C[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C34H48N6O6S.C32H44N6O6S.C31H42N6O6S/c1-23(2)22-28(35)33(42)46-26-13-17-39(18-14-26)32(41)24-8-10-25(11-9-24)37-34-36-16-12-31(38-34)40-19-15-27-29(40)6-4-7-30(27)45-20-5-21-47(3,43)44;1-32(2,33)30(40)44-24-13-17-37(18-14-24)29(39)22-8-10-23(11-9-22)35-31-34-16-12-28(36-31)38-19-15-25-26(38)6-4-7-27(25)43-20-5-21-45(3,41)42;1-21(32)30(39)43-24-12-16-36(17-13-24)29(38)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/h4,6-7,12,15-16,19,23-26,28H,5,8-11,13-14,17-18,20-22,35H2,1-3H3,(H,36,37,38);4,6-7,12,15-16,19,22-24H,5,8-11,13-14,17-18,20-21,33H2,1-3H3,(H,34,35,36);3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t24?,25?,28-;;21-,22?,23?/m0.0/s1
InChIKeyANAMSUKRLAUEJS-IAGZCVKBSA-N
MW1936.45 g/mol
LogP10.67
Rot. Bonds35

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate (PubChem CID 157167003) has the molecular formula C97H134N18O18S3 and a molecular weight of 1936.45 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
PubChem CID157167003
Molecular FormulaC97H134N18O18S3
Molecular Weight1936.45 g/mol
Exact Mass1934.93
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
SMILESCC(C)(N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC(C)C[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.C[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C34H48N6O6S.C32H44N6O6S.C31H42N6O6S/c1-23(2)22-28(35)33(42)46-26-13-17-39(18-14-26)32(41)24-8-10-25(11-9-24)37-34-36-16-12-31(38-34)40-19-15-27-29(40)6-4-7-30(27)45-20-5-21-47(3,43)44;1-32(2,33)30(40)44-24-13-17-37(18-14-24)29(39)22-8-10-23(11-9-22)35-31-34-16-12-28(36-31)38-19-15-25-26(38)6-4-7-27(25)43-20-5-21-45(3,41)42;1-21(32)30(39)43-24-12-16-36(17-13-24)29(38)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/h4,6-7,12,15-16,19,23-26,28H,5,8-11,13-14,17-18,20-22,35H2,1-3H3,(H,36,37,38);4,6-7,12,15-16,19,22-24H,5,8-11,13-14,17-18,20-21,33H2,1-3H3,(H,34,35,36);3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t24?,25?,28-;;21-,22?,23?/m0.0/s1
InChIKeyANAMSUKRLAUEJS-IAGZCVKBSA-N
XLogP10.67
TPSA476.22 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds35
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.45
LogP ≤ 510.67
H-Bond Donors ≤ 56
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] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate with MolForge

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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] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate (CID 157167003) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate.
What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate is CC(C)(N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.CC(C)C[C@H](N)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1.C[C@H](N)C(=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] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate?
The InChIKey is ANAMSUKRLAUEJS-IAGZCVKBSA-N. The full InChI is InChI=1S/C34H48N6O6S.C32H44N6O6S.C31H42N6O6S/c1-23(2)22-28(35)33(42)46-26-13-17-39(18-14-26)32(41)24-8-10-25(11-9-24)37-34-36-16-12-31(38-34)40-19-15-27-29(40)6-4-7-30(27)45-20-5-21-47(3,43)44;1-32(2,33)30(40)44-24-13-17-37(18-14-24)29(39)22-8-10-23(11-9-22)35-31-34-16-12-28(36-31)38-19-15-25-26(38)6-4-7-27(25)43-20-5-21-45(3,41)42;1-21(32)30(39)43-24-12-16-36(17-13-24)29(38)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/h4,6-7,12,15-16,19,23-26,28H,5,8-11,13-14,17-18,20-22,35H2,1-3H3,(H,36,37,38);4,6-7,12,15-16,19,22-24H,5,8-11,13-14,17-18,20-21,33H2,1-3H3,(H,34,35,36);3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t24?,25?,28-;;21-,22?,23?/m0.0/s1.
What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate has a molecular weight of 1936.45 g/mol, XLogP of 10.67, 35 rotatable bonds, 6 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] (2S)-2-amino-4-methylpentanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] 2-amino-2-methylpropanoate;[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate is sourced from PubChem (CID 157167003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).