N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide

C18H26N4O3S — CID 3437793

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NCC3COC(C)(C)O3)c(SC(C)C)c12
InChIInChI=1S/C18H26N4O3S/c1-10(2)26-15-13(8-19-16-14(15)11(3)21-22(16)6)17(23)20-7-12-9-24-18(4,5)25-12/h8,10,12H,7,9H2,1-6H3,(H,20,23)
InChIKeyKOPAVZZYYOQJDX-UHFFFAOYSA-N
MW378.50 g/mol
LogP2.66
Rot. Bonds5

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 3437793) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID3437793
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(C)c2ncc(C(=O)NCC3COC(C)(C)O3)c(SC(C)C)c12
InChIInChI=1S/C18H26N4O3S/c1-10(2)26-15-13(8-19-16-14(15)11(3)21-22(16)6)17(23)20-7-12-9-24-18(4,5)25-12/h8,10,12H,7,9H2,1-6H3,(H,20,23)
InChIKeyKOPAVZZYYOQJDX-UHFFFAOYSA-N
XLogP2.66
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 3437793) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(C)c2ncc(C(=O)NCC3COC(C)(C)O3)c(SC(C)C)c12.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is KOPAVZZYYOQJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-10(2)26-15-13(8-19-16-14(15)11(3)21-22(16)6)17(23)20-7-12-9-24-18(4,5)25-12/h8,10,12H,7,9H2,1-6H3,(H,20,23).
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 3437793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).