5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine

C16H17N7O — CID 139207772

IUPAC5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
SMILESCc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIInChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21)
InChIKeyLGAJJTHJWVAHRF-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.69
Rot. Bonds2

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

5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (PubChem CID 139207772) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
PubChem CID139207772
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
SMILESCc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C
InChIInChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21)
InChIKeyLGAJJTHJWVAHRF-UHFFFAOYSA-N
XLogP2.69
TPSA121.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine (CID 139207772) is 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is Cc1nc(N)nc2c1c(-c1ccc3oc(N)nc3c1)nn2C(C)C.
What is the InChIKey of 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
The InChIKey is LGAJJTHJWVAHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c1-7(2)23-14-12(8(3)19-15(17)21-14)13(22-23)9-4-5-11-10(6-9)20-16(18)24-11/h4-7H,1-3H3,(H2,18,20)(H2,17,19,21).
What are the key properties of 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine?
5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine has a molecular weight of 323.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-4-methyl-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 139207772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).