N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

C24H28N4OS — CID 19470111

IUPACN-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c2nccc(-c3cccs3)c12
InChIInChI=1S/C24H28N4OS/c1-15-22-19(20-3-2-6-30-20)4-5-25-23(22)28(27-15)13-21(29)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,16-18H,7-14H2,1H3,(H,26,29)
InChIKeyHLYLKPCQJUJMGN-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.80
Rot. Bonds5

About N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide

N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (PubChem CID 19470111) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
PubChem CID19470111
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide
SMILESCc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c2nccc(-c3cccs3)c12
InChIInChI=1S/C24H28N4OS/c1-15-22-19(20-3-2-6-30-20)4-5-25-23(22)28(27-15)13-21(29)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,16-18H,7-14H2,1H3,(H,26,29)
InChIKeyHLYLKPCQJUJMGN-UHFFFAOYSA-N
XLogP4.80
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The IUPAC name of N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide (CID 19470111) is N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is Cc1nn(CC(=O)NCC23CC4CC(CC(C4)C2)C3)c2nccc(-c3cccs3)c12.
What is the InChIKey of N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
The InChIKey is HLYLKPCQJUJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-15-22-19(20-3-2-6-30-20)4-5-25-23(22)28(27-15)13-21(29)26-14-24-10-16-7-17(11-24)9-18(8-16)12-24/h2-6,16-18H,7-14H2,1H3,(H,26,29).
What are the key properties of N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide?
N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide has a molecular weight of 420.58 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-(3-methyl-4-thiophen-2-ylpyrazolo[3,4-b]pyridin-1-yl)acetamide is sourced from PubChem (CID 19470111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).