benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C24H27N7O3 — CID 74767216

IUPACbenzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OCc5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O3/c1-4-31-16(2)19(12-27-31)21-28-20-22(29(21)3)25-15-26-23(20)34-18-10-11-30(13-18)24(32)33-14-17-8-6-5-7-9-17/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3
InChIKeyDNGHUVNPTDGCFW-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.35
Rot. Bonds6

About benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767216) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767216
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Namebenzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)OCc5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C24H27N7O3/c1-4-31-16(2)19(12-27-31)21-28-20-22(29(21)3)25-15-26-23(20)34-18-10-11-30(13-18)24(32)33-14-17-8-6-5-7-9-17/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3
InChIKeyDNGHUVNPTDGCFW-UHFFFAOYSA-N
XLogP3.35
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-({(3S)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166692
N-(3-imidazol-1-ylpropyl)-2-(6-phenylmethoxypurin-9-yl)acetamide
CID 44246641
3-(1,5-Dimethylpyrazol-4-yl)-1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyrazine
CID 76321784
5-[7-ethoxy-1-[(1-methylpyrazol-3-yl)methyl]benzimidazol-2-yl]-N,N-diethylpyridin-2-amine
CID 166631766
3-(trifluoromethyl)phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767292
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[4-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90158750
tert-butyl (3S)-3-{[9-ethyl-8-(6-methoxy-5-methylpyridin-3-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767616
(S)-1-(3-((9-ethyl-8-(6-methoxy-5-methylpyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90157622
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-9H-purine
CID 118556822
N-methyl-3-(6-phenylmethoxypurin-9-yl)-N-(2-pyridin-2-ylethyl)propan-1-amine
CID 45281110
4-methylphenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767217
phenyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767218

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767216) is benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)OCc5ccccc5)C4)ncnc3n2C)c1C.
What is the InChIKey of benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is DNGHUVNPTDGCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-4-31-16(2)19(12-27-31)21-28-20-22(29(21)3)25-15-26-23(20)34-18-10-11-30(13-18)24(32)33-14-17-8-6-5-7-9-17/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3.
What are the key properties of benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).