3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C20H18N10O — CID 172834031

IUPAC3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3ocnc3c1)nn2-c1cc(N2CCNCC2)ncn1
InChIInChI=1S/C20H18N10O/c21-19-17-18(12-1-2-14-13(7-12)27-11-31-14)28-30(20(17)26-10-25-19)16-8-15(23-9-24-16)29-5-3-22-4-6-29/h1-2,7-11,22H,3-6H2,(H2,21,25,26)
InChIKeyVXGSRECAWIBCAO-UHFFFAOYSA-N
MW414.43 g/mol
LogP1.41
Rot. Bonds3

About 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 172834031) has the molecular formula C20H18N10O and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID172834031
Molecular FormulaC20H18N10O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc3ocnc3c1)nn2-c1cc(N2CCNCC2)ncn1
InChIInChI=1S/C20H18N10O/c21-19-17-18(12-1-2-14-13(7-12)27-11-31-14)28-30(20(17)26-10-25-19)16-8-15(23-9-24-16)29-5-3-22-4-6-29/h1-2,7-11,22H,3-6H2,(H2,21,25,26)
InChIKeyVXGSRECAWIBCAO-UHFFFAOYSA-N
XLogP1.41
TPSA136.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 172834031) is 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc3ocnc3c1)nn2-c1cc(N2CCNCC2)ncn1.
What is the InChIKey of 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VXGSRECAWIBCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N10O/c21-19-17-18(12-1-2-14-13(7-12)27-11-31-14)28-30(20(17)26-10-25-19)16-8-15(23-9-24-16)29-5-3-22-4-6-29/h1-2,7-11,22H,3-6H2,(H2,21,25,26).
What are the key properties of 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 414.43 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-5-yl)-1-(6-piperazin-1-ylpyrimidin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 172834031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).