3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide

C17H20BrN5O2S — CID 58891056

IUPAC3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
SMILESC#CCNc1nc(Nc2cccc(S(=O)(=O)NCCCC)c2)ncc1Br
InChIInChI=1S/C17H20BrN5O2S/c1-3-5-10-21-26(24,25)14-8-6-7-13(11-14)22-17-20-12-15(18)16(23-17)19-9-4-2/h2,6-8,11-12,21H,3,5,9-10H2,1H3,(H2,19,20,22,23)
InChIKeyDOEGEYSAKWHDSP-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.11
Rot. Bonds9

About 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide

3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide (PubChem CID 58891056) has the molecular formula C17H20BrN5O2S and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
PubChem CID58891056
Molecular FormulaC17H20BrN5O2S
Molecular Weight438.35 g/mol
Exact Mass437.05
IUPAC Name3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide
SMILESC#CCNc1nc(Nc2cccc(S(=O)(=O)NCCCC)c2)ncc1Br
InChIInChI=1S/C17H20BrN5O2S/c1-3-5-10-21-26(24,25)14-8-6-7-13(11-14)22-17-20-12-15(18)16(23-17)19-9-4-2/h2,6-8,11-12,21H,3,5,9-10H2,1H3,(H2,19,20,22,23)
InChIKeyDOEGEYSAKWHDSP-UHFFFAOYSA-N
XLogP3.11
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide (CID 58891056) is 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide is C#CCNc1nc(Nc2cccc(S(=O)(=O)NCCCC)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide?
The InChIKey is DOEGEYSAKWHDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2S/c1-3-5-10-21-26(24,25)14-8-6-7-13(11-14)22-17-20-12-15(18)16(23-17)19-9-4-2/h2,6-8,11-12,21H,3,5,9-10H2,1H3,(H2,19,20,22,23).
What are the key properties of 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide?
3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide has a molecular weight of 438.35 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]-N-butylbenzenesulfonamide is sourced from PubChem (CID 58891056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).