3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H21FN8O — CID 142608583

IUPAC3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIInChI=1S/C18H21FN8O/c1-4-18(2,3)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-5-6-9-13(11(8)19)23-17(22)28-9/h5-6H,4,7H2,1-3H3,(H2,22,23)(H4,20,21,24,25)
InChIKeyHGZCDZAZJVNMKO-UHFFFAOYSA-N
MW384.42 g/mol
LogP2.96
Rot. Bonds4

About 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608583) has the molecular formula C18H21FN8O and a molecular weight of 384.42 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608583
Molecular FormulaC18H21FN8O
Molecular Weight384.42 g/mol
Exact Mass384.18
IUPAC Name3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21
InChIInChI=1S/C18H21FN8O/c1-4-18(2,3)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-5-6-9-13(11(8)19)23-17(22)28-9/h5-6H,4,7H2,1-3H3,(H2,22,23)(H4,20,21,24,25)
InChIKeyHGZCDZAZJVNMKO-UHFFFAOYSA-N
XLogP2.96
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608583) is 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is CCC(C)(C)Cn1nc(-c2ccc3oc(N)nc3c2F)c2c(N)nc(N)nc21.
What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is HGZCDZAZJVNMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN8O/c1-4-18(2,3)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-5-6-9-13(11(8)19)23-17(22)28-9/h5-6H,4,7H2,1-3H3,(H2,22,23)(H4,20,21,24,25).
What are the key properties of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 384.42 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-(2,2-dimethylbutyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).