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

C33H44N6O6S — CID 44546767

IUPAC[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)[C@@H]4CCCN4)CC3)CC2)n1
InChIInChI=1S/C33H44N6O6S/c1-46(42,43)22-4-21-44-29-7-2-6-28-26(29)15-20-39(28)30-12-17-35-33(37-30)36-24-10-8-23(9-11-24)31(40)38-18-13-25(14-19-38)45-32(41)27-5-3-16-34-27/h2,6-7,12,15,17,20,23-25,27,34H,3-5,8-11,13-14,16,18-19,21-22H2,1H3,(H,35,36,37)/t23?,24?,27-/m0/s1
InChIKeyZWORNRRNRYJNRU-CXTIUDGFSA-N
MW652.82 g/mol
LogP3.49
Rot. Bonds11

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

[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 44546767) has the molecular formula C33H44N6O6S and a molecular weight of 652.82 g/mol. Its IUPAC name is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID44546767
Molecular FormulaC33H44N6O6S
Molecular Weight652.82 g/mol
Exact Mass652.30
IUPAC Name[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)[C@@H]4CCCN4)CC3)CC2)n1
InChIInChI=1S/C33H44N6O6S/c1-46(42,43)22-4-21-44-29-7-2-6-28-26(29)15-20-39(28)30-12-17-35-33(37-30)36-24-10-8-23(9-11-24)31(40)38-18-13-25(14-19-38)45-32(41)27-5-3-16-34-27/h2,6-7,12,15,17,20,23-25,27,34H,3-5,8-11,13-14,16,18-19,21-22H2,1H3,(H,35,36,37)/t23?,24?,27-/m0/s1
InChIKeyZWORNRRNRYJNRU-CXTIUDGFSA-N
XLogP3.49
TPSA144.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.82
LogP ≤ 53.49
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)-pyrrolidine-2-carboxylate?
The IUPAC name of [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate (CID 44546767) is [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-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] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)N3CCC(OC(=O)[C@@H]4CCCN4)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] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is ZWORNRRNRYJNRU-CXTIUDGFSA-N. The full InChI is InChI=1S/C33H44N6O6S/c1-46(42,43)22-4-21-44-29-7-2-6-28-26(29)15-20-39(28)30-12-17-35-33(37-30)36-24-10-8-23(9-11-24)31(40)38-18-13-25(14-19-38)45-32(41)27-5-3-16-34-27/h2,6-7,12,15,17,20,23-25,27,34H,3-5,8-11,13-14,16,18-19,21-22H2,1H3,(H,35,36,37)/t23?,24?,27-/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)-pyrrolidine-2-carboxylate?
[1-[4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexanecarbonyl]piperidin-4-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 652.82 g/mol, XLogP of 3.49, 11 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)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 44546767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).