[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone

C23H32N8O2 — CID 123485582

IUPAC[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H32N8O2/c1-5-31-15(3)18(11-26-31)21-28-19-20(24-13-25-22(19)29(21)4)27-17-6-8-30(12-17)23(32)16-7-9-33-14(2)10-16/h11,13-14,16-17H,5-10,12H2,1-4H3,(H,24,25,27)
InChIKeyPZVHTLPZBXZZRN-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.38
Rot. Bonds5

About [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone

[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone (PubChem CID 123485582) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone
PubChem CID123485582
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)C5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H32N8O2/c1-5-31-15(3)18(11-26-31)21-28-19-20(24-13-25-22(19)29(21)4)27-17-6-8-30(12-17)23(32)16-7-9-33-14(2)10-16/h11,13-14,16-17H,5-10,12H2,1-4H3,(H,24,25,27)
InChIKeyPZVHTLPZBXZZRN-UHFFFAOYSA-N
XLogP2.38
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 74763352
N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
CID 90158094
tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
CID 90159413
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
CID 121483656
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-pyrrolidin-3-ylpurin-6-amine
CID 90159266
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164622721
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 90168621
[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(1-propan-2-ylazetidin-3-yl)methanone
CID 74763004
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800
(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519607
cyclopropyl-[(3S)-3-[[9-ethyl-8-[(3R)-3-hydroxypyrrolidin-1-yl]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168966

Frequently Asked Questions

What is the IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone?
The IUPAC name of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone (CID 123485582) is [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone.
What is the SMILES notation for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone?
The canonical SMILES for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone is CCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CCOC(C)C5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone?
The InChIKey is PZVHTLPZBXZZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-5-31-15(3)18(11-26-31)21-28-19-20(24-13-25-22(19)29(21)4)27-17-6-8-30(12-17)23(32)16-7-9-33-14(2)10-16/h11,13-14,16-17H,5-10,12H2,1-4H3,(H,24,25,27).
What are the key properties of [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone?
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone is sourced from PubChem (CID 123485582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).