5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine

C17H19N7O — CID 130380349

IUPAC5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine
SMILESCCN(CC)c1nc2cc(-c3nn(C)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H19N7O/c1-4-24(5-2)17-21-11-8-10(6-7-12(11)25-17)14-13-15(18)19-9-20-16(13)23(3)22-14/h6-9H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyFVPNMYWHTMYWIM-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.60
Rot. Bonds4

About 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine

5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine (PubChem CID 130380349) has the molecular formula C17H19N7O and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine
PubChem CID130380349
Molecular FormulaC17H19N7O
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine
SMILESCCN(CC)c1nc2cc(-c3nn(C)c4ncnc(N)c34)ccc2o1
InChIInChI=1S/C17H19N7O/c1-4-24(5-2)17-21-11-8-10(6-7-12(11)25-17)14-13-15(18)19-9-20-16(13)23(3)22-14/h6-9H,4-5H2,1-3H3,(H2,18,19,20)
InChIKeyFVPNMYWHTMYWIM-UHFFFAOYSA-N
XLogP2.60
TPSA98.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine?
The IUPAC name of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine (CID 130380349) is 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine is CCN(CC)c1nc2cc(-c3nn(C)c4ncnc(N)c34)ccc2o1.
What is the InChIKey of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine?
The InChIKey is FVPNMYWHTMYWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O/c1-4-24(5-2)17-21-11-8-10(6-7-12(11)25-17)14-13-15(18)19-9-20-16(13)23(3)22-14/h6-9H,4-5H2,1-3H3,(H2,18,19,20).
What are the key properties of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine?
5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine has a molecular weight of 337.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N,N-diethyl-1,3-benzoxazol-2-amine is sourced from PubChem (CID 130380349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).