3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

C26H25N5O3S — CID 162517055

IUPAC3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-n3ccc4ccc(C#CC5(O)CCCCC5)cc43)n2)c1
InChIInChI=1S/C26H25N5O3S/c27-35(33,34)22-6-4-5-21(18-22)29-25-28-15-10-24(30-25)31-16-11-20-8-7-19(17-23(20)31)9-14-26(32)12-2-1-3-13-26/h4-8,10-11,15-18,32H,1-3,12-13H2,(H2,27,33,34)(H,28,29,30)
InChIKeyVVCLDSXRIZTQRR-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.86
Rot. Bonds4

About 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 162517055) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID162517055
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-n3ccc4ccc(C#CC5(O)CCCCC5)cc43)n2)c1
InChIInChI=1S/C26H25N5O3S/c27-35(33,34)22-6-4-5-21(18-22)29-25-28-15-10-24(30-25)31-16-11-20-8-7-19(17-23(20)31)9-14-26(32)12-2-1-3-13-26/h4-8,10-11,15-18,32H,1-3,12-13H2,(H2,27,33,34)(H,28,29,30)
InChIKeyVVCLDSXRIZTQRR-UHFFFAOYSA-N
XLogP3.86
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 162517055) is 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-n3ccc4ccc(C#CC5(O)CCCCC5)cc43)n2)c1.
What is the InChIKey of 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VVCLDSXRIZTQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c27-35(33,34)22-6-4-5-21(18-22)29-25-28-15-10-24(30-25)31-16-11-20-8-7-19(17-23(20)31)9-14-26(32)12-2-1-3-13-26/h4-8,10-11,15-18,32H,1-3,12-13H2,(H2,27,33,34)(H,28,29,30).
What are the key properties of 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 487.59 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-[2-(1-hydroxycyclohexyl)ethynyl]indol-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162517055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).