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

C18H19FN8O — CID 142608576

IUPAC3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1
InChIInChI=1S/C18H19FN8O/c1-18(5-2-6-18)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-3-4-9-13(11(8)19)23-17(22)28-9/h3-4H,2,5-7H2,1H3,(H2,22,23)(H4,20,21,24,25)
InChIKeyJUVAOVBSTMBYPN-UHFFFAOYSA-N
MW382.40 g/mol
LogP2.71
Rot. Bonds3

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

3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 142608576) has the molecular formula C18H19FN8O and a molecular weight of 382.40 g/mol. Its IUPAC name is 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID142608576
Molecular FormulaC18H19FN8O
Molecular Weight382.40 g/mol
Exact Mass382.17
IUPAC Name3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1
InChIInChI=1S/C18H19FN8O/c1-18(5-2-6-18)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-3-4-9-13(11(8)19)23-17(22)28-9/h3-4H,2,5-7H2,1H3,(H2,22,23)(H4,20,21,24,25)
InChIKeyJUVAOVBSTMBYPN-UHFFFAOYSA-N
XLogP2.71
TPSA147.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.71
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-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 142608576) is 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]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-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CC1(Cn2nc(-c3ccc4oc(N)nc4c3F)c3c(N)nc(N)nc32)CCC1.
What is the InChIKey of 3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is JUVAOVBSTMBYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN8O/c1-18(5-2-6-18)7-27-15-10(14(20)24-16(21)25-15)12(26-27)8-3-4-9-13(11(8)19)23-17(22)28-9/h3-4H,2,5-7H2,1H3,(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-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2-amino-4-fluoro-1,3-benzoxazol-5-yl)-1-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 382.40 g/mol, XLogP of 2.71, 3 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-[(1-methylcyclobutyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 142608576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).