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

C23H26N8O2 — CID 118556959

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnc(C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H26N8O2/c1-5-31-15(3)18(11-27-31)20-28-19-21(29(20)4)25-13-26-22(19)33-17-7-9-30(12-17)23(32)16-6-8-24-14(2)10-16/h6,8,10-11,13,17H,5,7,9,12H2,1-4H3/t17-/m0/s1
InChIKeyUARAYYOOELVIRH-KRWDZBQOSA-N
MW446.52 g/mol
LogP2.55
Rot. Bonds5

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

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone (PubChem CID 118556959) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
PubChem CID118556959
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnc(C)c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H26N8O2/c1-5-31-15(3)18(11-27-31)20-28-19-21(29(20)4)25-13-26-22(19)33-17-7-9-30(12-17)23(32)16-6-8-24-14(2)10-16/h6,8,10-11,13,17H,5,7,9,12H2,1-4H3/t17-/m0/s1
InChIKeyUARAYYOOELVIRH-KRWDZBQOSA-N
XLogP2.55
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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]-(2-methyl-4-pyridinyl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone (CID 118556959) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnc(C)c5)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
The InChIKey is UARAYYOOELVIRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-5-31-15(3)18(11-27-31)20-28-19-21(29(20)4)25-13-26-22(19)33-17-7-9-30(12-17)23(32)16-6-8-24-14(2)10-16/h6,8,10-11,13,17H,5,7,9,12H2,1-4H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-methyl-4-pyridinyl)methanone has a molecular weight of 446.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-(2-methyl-4-pyridinyl)methanone is sourced from PubChem (CID 118556959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).