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

C23H32N8O2 — CID 74763654

IUPAC[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H32N8O2/c1-4-31-15(2)18(12-26-31)21-28-19-20(24-14-25-22(19)29(21)3)27-17-6-5-9-30(13-17)23(32)16-7-10-33-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3,(H,24,25,27)
InChIKeyQULQLWZWWZMUIB-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.38
Rot. Bonds5

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

[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 74763654) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone
PubChem CID74763654
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H32N8O2/c1-4-31-15(2)18(12-26-31)21-28-19-20(24-14-25-22(19)29(21)3)27-17-6-5-9-30(13-17)23(32)16-7-10-33-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3,(H,24,25,27)
InChIKeyQULQLWZWWZMUIB-UHFFFAOYSA-N
XLogP2.38
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.38
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]piperidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone (CID 74763654) is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-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]piperidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone is CCn1ncc(-c2nc3c(NC4CCCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is QULQLWZWWZMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-4-31-15(2)18(12-26-31)21-28-19-20(24-14-25-22(19)29(21)3)27-17-6-5-9-30(13-17)23(32)16-7-10-33-11-8-16/h12,14,16-17H,4-11,13H2,1-3H3,(H,24,25,27).
What are the key properties of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone?
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 2.38, 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]piperidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 74763654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).