5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

C24H21N9O — CID 71142660

IUPAC5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2ccccc12
InChIInChI=1S/C24H21N9O/c1-32(2)22-16-6-4-3-5-13(16)9-15(29-22)11-33-23-19(21(25)27-12-28-23)20(31-33)14-7-8-18-17(10-14)30-24(26)34-18/h3-10,12H,11H2,1-2H3,(H2,26,30)(H2,25,27,28)
InChIKeyXDZSKRTUZYRRBR-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.46
Rot. Bonds4

About 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine

5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (PubChem CID 71142660) has the molecular formula C24H21N9O and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
PubChem CID71142660
Molecular FormulaC24H21N9O
Molecular Weight451.49 g/mol
Exact Mass451.19
IUPAC Name5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
SMILESCN(C)c1nc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2ccccc12
InChIInChI=1S/C24H21N9O/c1-32(2)22-16-6-4-3-5-13(16)9-15(29-22)11-33-23-19(21(25)27-12-28-23)20(31-33)14-7-8-18-17(10-14)30-24(26)34-18/h3-10,12H,11H2,1-2H3,(H2,26,30)(H2,25,27,28)
InChIKeyXDZSKRTUZYRRBR-UHFFFAOYSA-N
XLogP3.46
TPSA137.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine (CID 71142660) is 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is CN(C)c1nc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)cc2ccccc12.
What is the InChIKey of 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
The InChIKey is XDZSKRTUZYRRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O/c1-32(2)22-16-6-4-3-5-13(16)9-15(29-22)11-33-23-19(21(25)27-12-28-23)20(31-33)14-7-8-18-17(10-14)30-24(26)34-18/h3-10,12H,11H2,1-2H3,(H2,26,30)(H2,25,27,28).
What are the key properties of 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine?
5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine has a molecular weight of 451.49 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-1-[[1-(dimethylamino)isoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 71142660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).