N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide

C20H24N8O2 — CID 142608577

IUPACN-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
SMILESCCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C20H24N8O2/c1-5-20(3,4)9-28-17-14(16(21)25-18(22)26-17)15(27-28)11-6-7-13-12(8-11)24-19(30-13)23-10(2)29/h6-8H,5,9H2,1-4H3,(H,23,24,29)(H4,21,22,25,26)
InChIKeyXGKILEKRCLGRHL-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.19
Rot. Bonds5

About N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide

N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide (PubChem CID 142608577) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
PubChem CID142608577
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC NameN-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide
SMILESCCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21
InChIInChI=1S/C20H24N8O2/c1-5-20(3,4)9-28-17-14(16(21)25-18(22)26-17)15(27-28)11-6-7-13-12(8-11)24-19(30-13)23-10(2)29/h6-8H,5,9H2,1-4H3,(H,23,24,29)(H4,21,22,25,26)
InChIKeyXGKILEKRCLGRHL-UHFFFAOYSA-N
XLogP3.19
TPSA150.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?
The IUPAC name of N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide (CID 142608577) is N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide is CCC(C)(C)Cn1nc(-c2ccc3oc(NC(C)=O)nc3c2)c2c(N)nc(N)nc21.
What is the InChIKey of N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?
The InChIKey is XGKILEKRCLGRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-5-20(3,4)9-28-17-14(16(21)25-18(22)26-17)15(27-28)11-6-7-13-12(8-11)24-19(30-13)23-10(2)29/h6-8H,5,9H2,1-4H3,(H,23,24,29)(H4,21,22,25,26).
What are the key properties of N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide?
N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide has a molecular weight of 408.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4,6-diamino-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-yl]acetamide is sourced from PubChem (CID 142608577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).