2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol

C17H20N6O2S — CID 149181431

IUPAC2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol
SMILESCc1nc(Nc2ncc(-c3cccnc3)s2)cc(OCCNCCO)n1
InChIInChI=1S/C17H20N6O2S/c1-12-21-15(9-16(22-12)25-8-6-18-5-7-24)23-17-20-11-14(26-17)13-3-2-4-19-10-13/h2-4,9-11,18,24H,5-8H2,1H3,(H,20,21,22,23)
InChIKeyXBAQKLLEPZJVEU-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.01
Rot. Bonds9

About 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol

2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol (PubChem CID 149181431) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol.

Molecular Properties

Compound Name2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol
PubChem CID149181431
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol
SMILESCc1nc(Nc2ncc(-c3cccnc3)s2)cc(OCCNCCO)n1
InChIInChI=1S/C17H20N6O2S/c1-12-21-15(9-16(22-12)25-8-6-18-5-7-24)23-17-20-11-14(26-17)13-3-2-4-19-10-13/h2-4,9-11,18,24H,5-8H2,1H3,(H,20,21,22,23)
InChIKeyXBAQKLLEPZJVEU-UHFFFAOYSA-N
XLogP2.01
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol?
The IUPAC name of 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol (CID 149181431) is 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol.
What is the SMILES notation for 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol?
The canonical SMILES for 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol is Cc1nc(Nc2ncc(-c3cccnc3)s2)cc(OCCNCCO)n1.
What is the InChIKey of 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol?
The InChIKey is XBAQKLLEPZJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-12-21-15(9-16(22-12)25-8-6-18-5-7-24)23-17-20-11-14(26-17)13-3-2-4-19-10-13/h2-4,9-11,18,24H,5-8H2,1H3,(H,20,21,22,23).
What are the key properties of 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol?
2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol has a molecular weight of 372.45 g/mol, XLogP of 2.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-6-[(5-pyridin-3-yl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]oxyethylamino]ethanol is sourced from PubChem (CID 149181431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).