[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone

C21H25N9O2 — CID 90166417

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nccn5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25N9O2/c1-5-30-13(2)15(10-25-30)17-26-16-18(28(17)4)23-12-24-20(16)32-14-6-8-29(11-14)21(31)19-22-7-9-27(19)3/h7,9-10,12,14H,5-6,8,11H2,1-4H3/t14-/m0/s1
InChIKeyRENIGZPISZXQPU-AWEZNQCLSA-N
MW435.49 g/mol
LogP1.58
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 90166417) has the molecular formula C21H25N9O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
PubChem CID90166417
Molecular FormulaC21H25N9O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nccn5C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25N9O2/c1-5-30-13(2)15(10-25-30)17-26-16-18(28(17)4)23-12-24-20(16)32-14-6-8-29(11-14)21(31)19-22-7-9-27(19)3/h7,9-10,12,14H,5-6,8,11H2,1-4H3/t14-/m0/s1
InChIKeyRENIGZPISZXQPU-AWEZNQCLSA-N
XLogP1.58
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone (CID 90166417) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5nccn5C)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
The InChIKey is RENIGZPISZXQPU-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N9O2/c1-5-30-13(2)15(10-25-30)17-26-16-18(28(17)4)23-12-24-20(16)32-14-6-8-29(11-14)21(31)19-22-7-9-27(19)3/h7,9-10,12,14H,5-6,8,11H2,1-4H3/t14-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 435.49 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 90166417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).