8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine

C22H23F3N8O — CID 90166566

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23F3N8O/c1-4-33-13(2)16(10-29-33)19-30-18-20(31(19)3)27-12-28-21(18)34-15-6-8-32(11-15)17-9-14(5-7-26-17)22(23,24)25/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3/t15-/m0/s1
InChIKeyORINDVMYWAOEQW-HNNXBMFYSA-N
MW472.48 g/mol
LogP3.63
Rot. Bonds5

About 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine (PubChem CID 90166566) has the molecular formula C22H23F3N8O and a molecular weight of 472.48 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
PubChem CID90166566
Molecular FormulaC22H23F3N8O
Molecular Weight472.48 g/mol
Exact Mass472.19
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H23F3N8O/c1-4-33-13(2)16(10-29-33)19-30-18-20(31(19)3)27-12-28-21(18)34-15-6-8-32(11-15)17-9-14(5-7-26-17)22(23,24)25/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3/t15-/m0/s1
InChIKeyORINDVMYWAOEQW-HNNXBMFYSA-N
XLogP3.63
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine (CID 90166566) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine is CCn1ncc(-c2nc3c(O[C@H]4CCN(c5cc(C(F)(F)F)ccn5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine?
The InChIKey is ORINDVMYWAOEQW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23F3N8O/c1-4-33-13(2)16(10-29-33)19-30-18-20(31(19)3)27-12-28-21(18)34-15-6-8-32(11-15)17-9-14(5-7-26-17)22(23,24)25/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine has a molecular weight of 472.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxypurine is sourced from PubChem (CID 90166566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).