[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate

C34H46N6O6S — CID 44546921

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OC2CCN(CC2)C(=O)C3CCC(CC3)NC4=NC=CC(=N4)N5C=CC6=C5C=CC=C6OCCCS(=O)(=O)C
InChIInChI=1S/C34H46N6O6S/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/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)/t24?,25?,29-/m1/s1
InChIKeyYZMJGBVJSINXRV-KZNPQIALSA-N
MW666.80 g/mol
LogP4.10
Rot. Bonds12

About [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate (PubChem CID 44546921) has the molecular formula C34H46N6O6S and a molecular weight of 666.80 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate
PubChem CID44546921
Molecular FormulaC34H46N6O6S
Molecular Weight666.80 g/mol
Exact Mass666.32
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate
SMILESCN1CCC[C@@H]1C(=O)OC2CCN(CC2)C(=O)C3CCC(CC3)NC4=NC=CC(=N4)N5C=CC6=C5C=CC=C6OCCCS(=O)(=O)C
InChIInChI=1S/C34H46N6O6S/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/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)/t24?,25?,29-/m1/s1
InChIKeyYZMJGBVJSINXRV-KZNPQIALSA-N
XLogP4.10
TPSA144.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity1150

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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] (2R)-1-methylpyrrolidine-2-carboxylate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate (CID 44546921) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate is CN1CCC[C@@H]1C(=O)OC2CCN(CC2)C(=O)C3CCC(CC3)NC4=NC=CC(=N4)N5C=CC6=C5C=CC=C6OCCCS(=O)(=O)C.
What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate?
The InChIKey is YZMJGBVJSINXRV-KZNPQIALSA-N. The full InChI is InChI=1S/C34H46N6O6S/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/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)/t24?,25?,29-/m1/s1.
What are the key properties of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2R)-1-methylpyrrolidine-2-carboxylate has a molecular weight of 666.80 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 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] (2R)-1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44546921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).