[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone

C27H27N7O2 — CID 74767704

IUPAC[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)c5ccc6ccccc6c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C27H27N7O2/c1-4-34-17(2)22(14-30-34)24-31-23-25(32(24)3)28-16-29-26(23)36-21-11-12-33(15-21)27(35)20-10-9-18-7-5-6-8-19(18)13-20/h5-10,13-14,16,21H,4,11-12,15H2,1-3H3
InChIKeyXFBUOIBLAOVXMA-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.00
Rot. Bonds5

About [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 74767704) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
PubChem CID74767704
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)c5ccc6ccccc6c5)C4)ncnc3n2C)c1C
InChIInChI=1S/C27H27N7O2/c1-4-34-17(2)22(14-30-34)24-31-23-25(32(24)3)28-16-29-26(23)36-21-11-12-33(15-21)27(35)20-10-9-18-7-5-6-8-19(18)13-20/h5-10,13-14,16,21H,4,11-12,15H2,1-3H3
InChIKeyXFBUOIBLAOVXMA-UHFFFAOYSA-N
XLogP4.00
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 90158296
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1-propan-2-ylpyrazol-4-yl)methanone
CID 74766817
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
CID 74767790
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2H-triazol-4-yl)methanone
CID 90166586
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 90166435
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 74767058
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(3-methyl-1,2-oxazol-4-yl)methanone
CID 118556877
1-[(3S)-3-[9-methyl-8-(5-methyl-1-phenylpyrazol-4-yl)purin-6-yl]oxypyrrolidin-1-yl]propan-1-one
CID 90166546
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90166566
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90158750

Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone (CID 74767704) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone is CCn1ncc(-c2nc3c(OC4CCN(C(=O)c5ccc6ccccc6c5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is XFBUOIBLAOVXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-4-34-17(2)22(14-30-34)24-31-23-25(32(24)3)28-16-29-26(23)36-21-11-12-33(15-21)27(35)20-10-9-18-7-5-6-8-19(18)13-20/h5-10,13-14,16,21H,4,11-12,15H2,1-3H3.
What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone?
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 481.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 74767704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).