sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

C23H27N4NaO5S — CID 86659980

IUPACsodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)[O-])CC2)n1.[Na+]
InChIInChI=1S/C23H28N4O5S.Na/c1-33(30,31)15-3-14-32-20-5-2-4-19-18(20)11-13-27(19)21-10-12-24-23(26-21)25-17-8-6-16(7-9-17)22(28)29;/h2,4-5,10-13,16-17H,3,6-9,14-15H2,1H3,(H,28,29)(H,24,25,26);/q;+1/p-1
InChIKeyMAICBIIMZYPGCP-UHFFFAOYSA-M
MW494.55 g/mol
LogP-1.04
Rot. Bonds9

About sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate

sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 86659980) has the molecular formula C23H27N4NaO5S and a molecular weight of 494.55 g/mol. Its IUPAC name is sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namesodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID86659980
Molecular FormulaC23H27N4NaO5S
Molecular Weight494.55 g/mol
Exact Mass494.16
IUPAC Namesodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
SMILESCS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)[O-])CC2)n1.[Na+]
InChIInChI=1S/C23H28N4O5S.Na/c1-33(30,31)15-3-14-32-20-5-2-4-19-18(20)11-13-27(19)21-10-12-24-23(26-21)25-17-8-6-16(7-9-17)22(28)29;/h2,4-5,10-13,16-17H,3,6-9,14-15H2,1H3,(H,28,29)(H,24,25,26);/q;+1/p-1
InChIKeyMAICBIIMZYPGCP-UHFFFAOYSA-M
XLogP-1.04
TPSA126.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate (CID 86659980) is sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is CS(=O)(=O)CCCOc1cccc2c1ccn2-c1ccnc(NC2CCC(C(=O)[O-])CC2)n1.[Na+].
What is the InChIKey of sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is MAICBIIMZYPGCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28N4O5S.Na/c1-33(30,31)15-3-14-32-20-5-2-4-19-18(20)11-13-27(19)21-10-12-24-23(26-21)25-17-8-6-16(7-9-17)22(28)29;/h2,4-5,10-13,16-17H,3,6-9,14-15H2,1H3,(H,28,29)(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate?
sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of -1.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[4-[4-(3-methylsulfonylpropoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 86659980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).