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

C32H44N6O6S — CID 44546923

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C32H44N6O6S/c1-22(33-2)31(40)44-25-13-17-37(18-14-25)30(39)23-8-10-24(11-9-23)35-32-34-16-12-29(36-32)38-19-15-26-27(38)6-4-7-28(26)43-20-5-21-45(3,41)42/h4,6-7,12,15-16,19,22-25,33H,5,8-11,13-14,17-18,20-21H2,1-3H3,(H,34,35,36)/t22-,23?,24?/m0/s1
InChIKeyNYNMVSDZWAIHKM-BOMBAVFCSA-N
MW640.81 g/mol
LogP3.35
Rot. Bonds12

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

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate (PubChem CID 44546923) has the molecular formula C32H44N6O6S and a molecular weight of 640.81 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-(methylamino)propanoate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate
PubChem CID44546923
Molecular FormulaC32H44N6O6S
Molecular Weight640.81 g/mol
Exact Mass640.30
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate
SMILESCN[C@@H](C)C(=O)OC1CCN(C(=O)C2CCC(Nc3nccc(-n4ccc5c(OCCCS(C)(=O)=O)cccc54)n3)CC2)CC1
InChIInChI=1S/C32H44N6O6S/c1-22(33-2)31(40)44-25-13-17-37(18-14-25)30(39)23-8-10-24(11-9-23)35-32-34-16-12-29(36-32)38-19-15-26-27(38)6-4-7-28(26)43-20-5-21-45(3,41)42/h4,6-7,12,15-16,19,22-25,33H,5,8-11,13-14,17-18,20-21H2,1-3H3,(H,34,35,36)/t22-,23?,24?/m0/s1
InChIKeyNYNMVSDZWAIHKM-BOMBAVFCSA-N
XLogP3.35
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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] (2S)-2-(methylamino)propanoate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate (CID 44546923) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate.
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-(methylamino)propanoate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate is CN[C@@H](C)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-(methylamino)propanoate?
The InChIKey is NYNMVSDZWAIHKM-BOMBAVFCSA-N. The full InChI is InChI=1S/C32H44N6O6S/c1-22(33-2)31(40)44-25-13-17-37(18-14-25)30(39)23-8-10-24(11-9-23)35-32-34-16-12-29(36-32)38-19-15-26-27(38)6-4-7-28(26)43-20-5-21-45(3,41)42/h4,6-7,12,15-16,19,22-25,33H,5,8-11,13-14,17-18,20-21H2,1-3H3,(H,34,35,36)/t22-,23?,24?/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-(methylamino)propanoate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-2-(methylamino)propanoate has a molecular weight of 640.81 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 11 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-(methylamino)propanoate is sourced from PubChem (CID 44546923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).