3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

C18H20N6O3S — CID 71458568

IUPAC3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIInChI=1S/C18H20N6O3S/c19-28(26,27)15-4-1-3-14(12-15)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H2,19,26,27)(H,22,23,24)
InChIKeyFYYYMEMZRSXLIX-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.72
Rot. Bonds8

About 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 71458568) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID71458568
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1
InChIInChI=1S/C18H20N6O3S/c19-28(26,27)15-4-1-3-14(12-15)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H2,19,26,27)(H,22,23,24)
InChIKeyFYYYMEMZRSXLIX-UHFFFAOYSA-N
XLogP1.72
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide (CID 71458568) is 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(-c3ccnc(NCCCO)c3)n2)c1.
What is the InChIKey of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FYYYMEMZRSXLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c19-28(26,27)15-4-1-3-14(12-15)23-18-22-9-6-16(24-18)13-5-8-21-17(11-13)20-7-2-10-25/h1,3-6,8-9,11-12,25H,2,7,10H2,(H,20,21)(H2,19,26,27)(H,22,23,24).
What are the key properties of 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71458568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).