propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate

C20H30N4O3S2 — CID 3317871

IUPACpropan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C)C(=O)OC(C)C
InChIInChI=1S/C20H30N4O3S2/c1-11(2)27-20(26)15(8-9-28-7)22-19(25)14-10-21-18-16(13(5)23-24(18)6)17(14)29-12(3)4/h10-12,15H,8-9H2,1-7H3,(H,22,25)
InChIKeyFMURHKVYELZTGB-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.58
Rot. Bonds9

About propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 3317871) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID3317871
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Namepropan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C)C(=O)OC(C)C
InChIInChI=1S/C20H30N4O3S2/c1-11(2)27-20(26)15(8-9-28-7)22-19(25)14-10-21-18-16(13(5)23-24(18)6)17(14)29-12(3)4/h10-12,15H,8-9H2,1-7H3,(H,22,25)
InChIKeyFMURHKVYELZTGB-UHFFFAOYSA-N
XLogP3.58
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate (CID 3317871) is propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1cnc2c(c(C)nn2C)c1SC(C)C)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is FMURHKVYELZTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-11(2)27-20(26)15(8-9-28-7)22-19(25)14-10-21-18-16(13(5)23-24(18)6)17(14)29-12(3)4/h10-12,15H,8-9H2,1-7H3,(H,22,25).
What are the key properties of propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 438.62 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3317871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).