[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone

C21H28N8O2 — CID 74763798

IUPAC[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H28N8O2/c1-4-29-13(2)16(9-24-29)19-26-17-18(22-12-23-20(17)27(19)3)25-15-10-28(11-15)21(30)14-5-7-31-8-6-14/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,22,23,25)
InChIKeyCDHAOCUUOAMMOI-UHFFFAOYSA-N
MW424.51 g/mol
LogP1.60
Rot. Bonds5

About [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone

[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 74763798) has the molecular formula C21H28N8O2 and a molecular weight of 424.51 g/mol. Its IUPAC name is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
PubChem CID74763798
Molecular FormulaC21H28N8O2
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H28N8O2/c1-4-29-13(2)16(9-24-29)19-26-17-18(22-12-23-20(17)27(19)3)25-15-10-28(11-15)21(30)14-5-7-31-8-6-14/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,22,23,25)
InChIKeyCDHAOCUUOAMMOI-UHFFFAOYSA-N
XLogP1.60
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone (CID 74763798) is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(NC4CN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is CDHAOCUUOAMMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O2/c1-4-29-13(2)16(9-24-29)19-26-17-18(22-12-23-20(17)27(19)3)25-15-10-28(11-15)21(30)14-5-7-31-8-6-14/h9,12,14-15H,4-8,10-11H2,1-3H3,(H,22,23,25).
What are the key properties of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone?
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 424.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]azetidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 74763798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).