[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

C23H29N9O2 — CID 90166513

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnn5C(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H29N9O2/c1-6-31-15(4)17(11-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-16-8-10-30(12-16)23(33)18-7-9-26-32(18)14(2)3/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t16-/m0/s1
InChIKeyPXWBVENMFJCAAM-INIZCTEOSA-N
MW463.55 g/mol
LogP2.63
Rot. Bonds6

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (PubChem CID 90166513) has the molecular formula C23H29N9O2 and a molecular weight of 463.55 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
PubChem CID90166513
Molecular FormulaC23H29N9O2
Molecular Weight463.55 g/mol
Exact Mass463.24
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnn5C(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H29N9O2/c1-6-31-15(4)17(11-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-16-8-10-30(12-16)23(33)18-7-9-26-32(18)14(2)3/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t16-/m0/s1
InChIKeyPXWBVENMFJCAAM-INIZCTEOSA-N
XLogP2.63
TPSA108.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone with MolForge

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Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 118556929
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
(S)-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90166547
tert-butyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767137
2-methylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767215

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]-(2-propan-2-ylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone (CID 90166513) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccnn5C(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
The InChIKey is PXWBVENMFJCAAM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N9O2/c1-6-31-15(4)17(11-27-31)20-28-19-21(29(20)5)24-13-25-22(19)34-16-8-10-30(12-16)23(33)18-7-9-26-32(18)14(2)3/h7,9,11,13-14,16H,6,8,10,12H2,1-5H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(2-propan-2-ylpyrazol-3-yl)methanone has a molecular weight of 463.55 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 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]-(2-propan-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 90166513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).