[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone

C23H24N8O3 — CID 118556895

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc6occc6[nH]5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8O3/c1-4-31-13(2)15(10-26-31)20-28-19-21(29(20)3)24-12-25-22(19)34-14-5-7-30(11-14)23(32)17-9-18-16(27-17)6-8-33-18/h6,8-10,12,14,27H,4-5,7,11H2,1-3H3/t14-/m0/s1
InChIKeyCDCGUNDUMCUOPP-AWEZNQCLSA-N
MW460.50 g/mol
LogP2.92
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone (PubChem CID 118556895) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
PubChem CID118556895
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc6occc6[nH]5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H24N8O3/c1-4-31-13(2)15(10-26-31)20-28-19-21(29(20)3)24-12-25-22(19)34-14-5-7-30(11-14)23(32)17-9-18-16(27-17)6-8-33-18/h6,8-10,12,14,27H,4-5,7,11H2,1-3H3/t14-/m0/s1
InChIKeyCDCGUNDUMCUOPP-AWEZNQCLSA-N
XLogP2.92
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
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]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone (CID 118556895) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cc6occc6[nH]5)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is CDCGUNDUMCUOPP-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-4-31-13(2)15(10-26-31)20-28-19-21(29(20)3)24-12-25-22(19)34-14-5-7-30(11-14)23(32)17-9-18-16(27-17)6-8-33-18/h6,8-10,12,14,27H,4-5,7,11H2,1-3H3/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]-(4H-furo[3,2-b]pyrrol-5-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(4H-furo[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 460.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 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]-(4H-furo[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 118556895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).