4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane

C15H20N8O — CID 178106767

IUPAC4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane
SMILESCC.Nc1nc(N2CCOc3ccnc(N)c3C2)c2cn[nH]c2n1
InChIInChI=1S/C13H14N8O.C2H6/c14-10-8-6-21(3-4-22-9(8)1-2-16-10)12-7-5-17-20-11(7)18-13(15)19-12;1-2/h1-2,5H,3-4,6H2,(H2,14,16)(H3,15,17,18,19,20);1-2H3
InChIKeyDECVGQDOFYSNHI-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.34
Rot. Bonds1

About 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane

4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane (PubChem CID 178106767) has the molecular formula C15H20N8O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane.

Molecular Properties

Compound Name4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane
PubChem CID178106767
Molecular FormulaC15H20N8O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane
SMILESCC.Nc1nc(N2CCOc3ccnc(N)c3C2)c2cn[nH]c2n1
InChIInChI=1S/C13H14N8O.C2H6/c14-10-8-6-21(3-4-22-9(8)1-2-16-10)12-7-5-17-20-11(7)18-13(15)19-12;1-2/h1-2,5H,3-4,6H2,(H2,14,16)(H3,15,17,18,19,20);1-2H3
InChIKeyDECVGQDOFYSNHI-UHFFFAOYSA-N
XLogP1.34
TPSA131.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane?
The IUPAC name of 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane (CID 178106767) is 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane.
What is the SMILES notation for 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane?
The canonical SMILES for 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane is CC.Nc1nc(N2CCOc3ccnc(N)c3C2)c2cn[nH]c2n1.
What is the InChIKey of 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane?
The InChIKey is DECVGQDOFYSNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O.C2H6/c14-10-8-6-21(3-4-22-9(8)1-2-16-10)12-7-5-17-20-11(7)18-13(15)19-12;1-2/h1-2,5H,3-4,6H2,(H2,14,16)(H3,15,17,18,19,20);1-2H3.
What are the key properties of 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane?
4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane has a molecular weight of 328.38 g/mol, XLogP of 1.34, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-6-amine;ethane is sourced from PubChem (CID 178106767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).