N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C21H18N6O2 — CID 52944935

IUPACN-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(-c3cccc4onc(C)c34)nc3c2cnn3C)c1
InChIInChI=1S/C21H18N6O2/c1-12-18-15(8-5-9-17(18)29-26-12)19-24-20(16-11-22-27(2)21(16)25-19)23-13-6-4-7-14(10-13)28-3/h4-11H,1-3H3,(H,23,24,25)
InChIKeyJTLPAXYKBBZGEI-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.23
Rot. Bonds4

About N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 52944935) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID52944935
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC NameN-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cccc(Nc2nc(-c3cccc4onc(C)c34)nc3c2cnn3C)c1
InChIInChI=1S/C21H18N6O2/c1-12-18-15(8-5-9-17(18)29-26-12)19-24-20(16-11-22-27(2)21(16)25-19)23-13-6-4-7-14(10-13)28-3/h4-11H,1-3H3,(H,23,24,25)
InChIKeyJTLPAXYKBBZGEI-UHFFFAOYSA-N
XLogP4.23
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 52944935) is N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1cccc(Nc2nc(-c3cccc4onc(C)c34)nc3c2cnn3C)c1.
What is the InChIKey of N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JTLPAXYKBBZGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-12-18-15(8-5-9-17(18)29-26-12)19-24-20(16-11-22-27(2)21(16)25-19)23-13-6-4-7-14(10-13)28-3/h4-11H,1-3H3,(H,23,24,25).
What are the key properties of N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 386.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-1-methyl-6-(3-methyl-1,2-benzoxazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52944935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).