3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H16N6O2 — CID 155541005

IUPAC3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23)
InChIKeyVYGVLHBRKJFFMR-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.40
Rot. Bonds2

About 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 155541005) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID155541005
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1
InChIInChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23)
InChIKeyVYGVLHBRKJFFMR-UHFFFAOYSA-N
XLogP2.40
TPSA115.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 155541005) is 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1nc2c(c(-c3ccc4oc(N)nc4c3)nn2C(C)C)c(=O)[nH]1.
What is the InChIKey of 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is VYGVLHBRKJFFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-7(2)22-14-12(15(23)19-8(3)18-14)13(21-22)9-4-5-11-10(6-9)20-16(17)24-11/h4-7H,1-3H3,(H2,17,20)(H,18,19,23).
What are the key properties of 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 324.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzoxazol-5-yl)-6-methyl-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 155541005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).