N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide

C31H39N7O5SSi — CID 123847190

IUPACN-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(NCCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)n2)c1
InChIInChI=1S/C31H39N7O5SSi/c1-31(2,3)45(4,5)43-22-23-10-8-11-25(20-23)36-30-33-19-16-26(37-30)24-14-15-29(34-21-24)32-17-9-18-35-44(41,42)28-13-7-6-12-27(28)38(39)40/h6-8,10-16,19-21,35H,9,17-18,22H2,1-5H3,(H,32,34)(H,33,36,37)
InChIKeyYDGBEMGWQBRJHK-UHFFFAOYSA-N
MW649.85 g/mol
LogP6.49
Rot. Bonds14

About N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide

N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide (PubChem CID 123847190) has the molecular formula C31H39N7O5SSi and a molecular weight of 649.85 g/mol. Its IUPAC name is N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide
PubChem CID123847190
Molecular FormulaC31H39N7O5SSi
Molecular Weight649.85 g/mol
Exact Mass649.25
IUPAC NameN-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(NCCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)n2)c1
InChIInChI=1S/C31H39N7O5SSi/c1-31(2,3)45(4,5)43-22-23-10-8-11-25(20-23)36-30-33-19-16-26(37-30)24-14-15-29(34-21-24)32-17-9-18-35-44(41,42)28-13-7-6-12-27(28)38(39)40/h6-8,10-16,19-21,35H,9,17-18,22H2,1-5H3,(H,32,34)(H,33,36,37)
InChIKeyYDGBEMGWQBRJHK-UHFFFAOYSA-N
XLogP6.49
TPSA161.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.85
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide (CID 123847190) is N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide is CC(C)(C)[Si](C)(C)OCc1cccc(Nc2nccc(-c3ccc(NCCCNS(=O)(=O)c4ccccc4[N+](=O)[O-])nc3)n2)c1.
What is the InChIKey of N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide?
The InChIKey is YDGBEMGWQBRJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O5SSi/c1-31(2,3)45(4,5)43-22-23-10-8-11-25(20-23)36-30-33-19-16-26(37-30)24-14-15-29(34-21-24)32-17-9-18-35-44(41,42)28-13-7-6-12-27(28)38(39)40/h6-8,10-16,19-21,35H,9,17-18,22H2,1-5H3,(H,32,34)(H,33,36,37).
What are the key properties of N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide?
N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide has a molecular weight of 649.85 g/mol, XLogP of 6.49, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]anilino]pyrimidin-4-yl]-2-pyridinyl]amino]propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 123847190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).