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

C31H42N6O6S — CID 44546610

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
SMILESC[C@@H](C(=O)OC1CCN(CC1)C(=O)C2CCC(CC2)NC3=NC=CC(=N3)N4C=CC5=C4C=CC=C5OCCCS(=O)(=O)C)N
InChIInChI=1S/C31H42N6O6S/c1-21(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/h3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t21-,22?,23?/m0/s1
InChIKeyLTDZABGFJBCKME-UVKLAMSESA-N
MW626.80 g/mol
LogP3.00
Rot. Bonds12

About [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-aminopropanoate (PubChem CID 44546610) has the molecular formula C31H42N6O6S and a molecular weight of 626.80 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-aminopropanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
PubChem CID44546610
Molecular FormulaC31H42N6O6S
Molecular Weight626.80 g/mol
Exact Mass626.29
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate
SMILESC[C@@H](C(=O)OC1CCN(CC1)C(=O)C2CCC(CC2)NC3=NC=CC(=N3)N4C=CC5=C4C=CC=C5OCCCS(=O)(=O)C)N
InChIInChI=1S/C31H42N6O6S/c1-21(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/h3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t21-,22?,23?/m0/s1
InChIKeyLTDZABGFJBCKME-UVKLAMSESA-N
XLogP3.00
TPSA167.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity1060

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.80
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-aminopropanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate (CID 44546610) is [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-aminopropanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate is C[C@@H](C(=O)OC1CCN(CC1)C(=O)C2CCC(CC2)NC3=NC=CC(=N3)N4C=CC5=C4C=CC=C5OCCCS(=O)(=O)C)N.
What is the InChIKey of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-aminopropanoate?
The InChIKey is LTDZABGFJBCKME-UVKLAMSESA-N. The full InChI is InChI=1S/C31H42N6O6S/c1-21(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/h3,5-6,11,14-15,18,21-24H,4,7-10,12-13,16-17,19-20,32H2,1-2H3,(H,33,34,35)/t21-,22?,23?/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] (2S)-2-aminopropanoate?
[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 626.80 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 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] (2S)-2-aminopropanoate is sourced from PubChem (CID 44546610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).