8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine

C24H27N11O — CID 90166487

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(-n6cc(C)cn6)ncn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N11O/c1-5-34-16(3)18(10-30-34)22-31-21-23(32(22)4)27-14-28-24(21)36-17-6-7-33(12-17)19-8-20(26-13-25-19)35-11-15(2)9-29-35/h8-11,13-14,17H,5-7,12H2,1-4H3/t17-/m0/s1
InChIKeyGSDOQSDHVVBCFZ-KRWDZBQOSA-N
MW485.56 g/mol
LogP2.50
Rot. Bonds6

About 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine (PubChem CID 90166487) has the molecular formula C24H27N11O and a molecular weight of 485.56 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine
PubChem CID90166487
Molecular FormulaC24H27N11O
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(-n6cc(C)cn6)ncn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N11O/c1-5-34-16(3)18(10-30-34)22-31-21-23(32(22)4)27-14-28-24(21)36-17-6-7-33(12-17)19-8-20(26-13-25-19)35-11-15(2)9-29-35/h8-11,13-14,17H,5-7,12H2,1-4H3/t17-/m0/s1
InChIKeyGSDOQSDHVVBCFZ-KRWDZBQOSA-N
XLogP2.50
TPSA117.49 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine with MolForge

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Related Compounds

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90158750
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
CID 90166566
4-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 90157952
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 90166490
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
[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]-naphthalen-2-ylmethanone
CID 74767704
[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
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(5-methylthiadiazol-4-yl)methanone
CID 74767058

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine (CID 90166487) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine is CCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(-n6cc(C)cn6)ncn5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine?
The InChIKey is GSDOQSDHVVBCFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N11O/c1-5-34-16(3)18(10-30-34)22-31-21-23(32(22)4)27-14-28-24(21)36-17-6-7-33(12-17)19-8-20(26-13-25-19)35-11-15(2)9-29-35/h8-11,13-14,17H,5-7,12H2,1-4H3/t17-/m0/s1.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine has a molecular weight of 485.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]oxypurine is sourced from PubChem (CID 90166487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).