[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone

C21H23N7O3S — CID 155510991

IUPAC[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
SMILESCCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C
InChIInChI=1S/C21H23N7O3S/c1-4-28-13(2)15(10-24-28)18-25-17-19(26(18)3)22-12-23-20(17)31-14-9-16(32-11-14)21(29)27-5-7-30-8-6-27/h9-12H,4-8H2,1-3H3
InChIKeyXZICPUZVXHICOX-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.88
Rot. Bonds5

About [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone

[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 155510991) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol. Its IUPAC name is [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
PubChem CID155510991
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
SMILESCCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C
InChIInChI=1S/C21H23N7O3S/c1-4-28-13(2)15(10-24-28)18-25-17-19(26(18)3)22-12-23-20(17)31-14-9-16(32-11-14)21(29)27-5-7-30-8-6-27/h9-12H,4-8H2,1-3H3
InChIKeyXZICPUZVXHICOX-UHFFFAOYSA-N
XLogP2.88
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone (CID 155510991) is [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone is CCn1ncc(-c2nc3c(Oc4csc(C(=O)N5CCOCC5)c4)ncnc3n2C)c1C.
What is the InChIKey of [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is XZICPUZVXHICOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-4-28-13(2)15(10-24-28)18-25-17-19(26(18)3)22-12-23-20(17)31-14-9-16(32-11-14)21(29)27-5-7-30-8-6-27/h9-12H,4-8H2,1-3H3.
What are the key properties of [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone?
[4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 453.53 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155510991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).