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

C24H29N7O — CID 90166474

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(C)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H29N7O/c1-5-31-17(3)20(13-27-31)22-28-21-23(29(22)4)25-15-26-24(21)32-19-11-12-30(14-19)16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3/t16?,19-/m0/s1
InChIKeyGNUJYQONAMTRSL-CVMIBEPCSA-N
MW431.54 g/mol
LogP3.77
Rot. Bonds6

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

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine (PubChem CID 90166474) has the molecular formula C24H29N7O and a molecular weight of 431.54 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine
PubChem CID90166474
Molecular FormulaC24H29N7O
Molecular Weight431.54 g/mol
Exact Mass431.24
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(C)c5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H29N7O/c1-5-31-17(3)20(13-27-31)22-28-21-23(29(22)4)25-15-26-24(21)32-19-11-12-30(14-19)16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3/t16?,19-/m0/s1
InChIKeyGNUJYQONAMTRSL-CVMIBEPCSA-N
XLogP3.77
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Idrx-42
CID 155587867
3-[5-(4-Ethylphenyl)-1-methylpyrazol-4-yl]-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine
CID 137348671
US10399985, Example 35
CID 118278137
US10399985, Example 32
CID 118278218
US10399985, Example 34
CID 118278242
US10399985, Example 38
CID 118288258
US10399985, Example 46
CID 122693994
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 137550010
N-[[4-(2-methyltriazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
CID 155587470
WO2022263472, Example 21
CID 166178165
4-[6-[(1-methyl-4-phenylimidazol-2-yl)methoxy]-2-(1H-pyrazol-5-yl)pyrimidin-4-yl]morpholine
CID 165414883
3-(1,5-Dimethylpyrazol-4-yl)-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine
CID 76321784

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine (CID 90166474) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(C)c5ccccc5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine?
The InChIKey is GNUJYQONAMTRSL-CVMIBEPCSA-N. The full InChI is InChI=1S/C24H29N7O/c1-5-31-17(3)20(13-27-31)22-28-21-23(29(22)4)25-15-26-24(21)32-19-11-12-30(14-19)16(2)18-9-7-6-8-10-18/h6-10,13,15-16,19H,5,11-12,14H2,1-4H3/t16?,19-/m0/s1.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine has a molecular weight of 431.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-(1-phenylethyl)pyrrolidin-3-yl]oxypurine is sourced from PubChem (CID 90166474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).