4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C22H27N7O3S — CID 121475846

IUPAC4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESNN(c1ccc(O)cc1)c1ccnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C22H27N7O3S/c23-29(18-5-7-19(30)8-6-18)21-11-12-24-22(27-21)26-17-3-9-20(10-4-17)33(31,32)25-13-16-28-14-1-2-15-28/h3-12,25,30H,1-2,13-16,23H2,(H,24,26,27)
InChIKeyNOGVBOCUMGWDQV-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.31
Rot. Bonds9

About 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 121475846) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID121475846
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESNN(c1ccc(O)cc1)c1ccnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1
InChIInChI=1S/C22H27N7O3S/c23-29(18-5-7-19(30)8-6-18)21-11-12-24-22(27-21)26-17-3-9-20(10-4-17)33(31,32)25-13-16-28-14-1-2-15-28/h3-12,25,30H,1-2,13-16,23H2,(H,24,26,27)
InChIKeyNOGVBOCUMGWDQV-UHFFFAOYSA-N
XLogP2.31
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 121475846) is 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is NN(c1ccc(O)cc1)c1ccnc(Nc2ccc(S(=O)(=O)NCCN3CCCC3)cc2)n1.
What is the InChIKey of 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is NOGVBOCUMGWDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c23-29(18-5-7-19(30)8-6-18)21-11-12-24-22(27-21)26-17-3-9-20(10-4-17)33(31,32)25-13-16-28-14-1-2-15-28/h3-12,25,30H,1-2,13-16,23H2,(H,24,26,27).
What are the key properties of 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 469.57 g/mol, XLogP of 2.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(N-amino-4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 121475846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).