5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C23H26N6O2S — CID 162360785

IUPAC5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(SNc4ccnc(C)c4)ccc3OCC)nc12
InChIInChI=1S/C23H26N6O2S/c1-5-7-18-20-21(29(4)27-18)23(30)26-22(25-20)17-13-16(8-9-19(17)31-6-2)32-28-15-10-11-24-14(3)12-15/h8-13H,5-7H2,1-4H3,(H,24,28)(H,25,26,30)
InChIKeyNCBSMYQNVWGLOO-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.50
Rot. Bonds8

About 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 162360785) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID162360785
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(SNc4ccnc(C)c4)ccc3OCC)nc12
InChIInChI=1S/C23H26N6O2S/c1-5-7-18-20-21(29(4)27-18)23(30)26-22(25-20)17-13-16(8-9-19(17)31-6-2)32-28-15-10-11-24-14(3)12-15/h8-13H,5-7H2,1-4H3,(H,24,28)(H,25,26,30)
InChIKeyNCBSMYQNVWGLOO-UHFFFAOYSA-N
XLogP4.50
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(5-aminosulfanyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 166475417
5-(5-acetyl-2-ethoxyphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135559102
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzamide
CID 136645424
4-ethoxy-N-hydroxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)benzenesulfonamide
CID 136862437
5-[2-ethoxy-5-[3-(3-hydroxyazetidin-1-yl)azetidin-1-yl]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 156738940
3-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]-N-hydroxypropanamide
CID 136645447
4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)-N-phenylbenzenesulfonamide
CID 135444494
1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-2-ethylguanidine
CID 135885069
5-[5-(1,2-dihydroxyethyl)-2-ethoxyphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 139032845
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
methyl 1-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)anilino]cyclobutane-1-carboxylate
CID 163397443
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 162360785) is 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(SNc4ccnc(C)c4)ccc3OCC)nc12.
What is the InChIKey of 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NCBSMYQNVWGLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-5-7-18-20-21(29(4)27-18)23(30)26-22(25-20)17-13-16(8-9-19(17)31-6-2)32-28-15-10-11-24-14(3)12-15/h8-13H,5-7H2,1-4H3,(H,24,28)(H,25,26,30).
What are the key properties of 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 450.57 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-ethoxy-5-[(2-methyl-4-pyridinyl)amino]sulfanylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 162360785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).