N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine

C20H30N8 — CID 90158094

IUPACN-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H30N8/c1-7-28-13(2)15(10-23-28)18-25-16-17(21-12-22-19(16)26(18)6)24-14-8-9-27(11-14)20(3,4)5/h10,12,14H,7-9,11H2,1-6H3,(H,21,22,24)
InChIKeyFGFVNOBNDREEBD-UHFFFAOYSA-N
MW382.52 g/mol
LogP2.84
Rot. Bonds4

About N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine

N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine (PubChem CID 90158094) has the molecular formula C20H30N8 and a molecular weight of 382.52 g/mol. Its IUPAC name is N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine.

Molecular Properties

Compound NameN-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
PubChem CID90158094
Molecular FormulaC20H30N8
Molecular Weight382.52 g/mol
Exact Mass382.26
IUPAC NameN-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
SMILESCCn1ncc(-c2nc3c(NC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H30N8/c1-7-28-13(2)15(10-23-28)18-25-16-17(21-12-22-19(16)26(18)6)24-14-8-9-27(11-14)20(3,4)5/h10,12,14H,7-9,11H2,1-6H3,(H,21,22,24)
InChIKeyFGFVNOBNDREEBD-UHFFFAOYSA-N
XLogP2.84
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
CID 121483656
tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
CID 90159413
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-pyrrolidin-3-ylpurin-6-amine
CID 90159266
[3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]-(2-methyloxan-4-yl)methanone
CID 123485582
1-[3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 74763352
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519607
ethyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]sulfanium
CID 144626748
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
CID 90158912
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-propan-2-ylsulfonylpyrrolidin-3-yl]oxypurine
CID 118556934
4-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]thieno[2,3-d]pyrimidine
CID 90166490
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine?
The IUPAC name of N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine (CID 90158094) is N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine.
What is the SMILES notation for N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine?
The canonical SMILES for N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine is CCn1ncc(-c2nc3c(NC4CCN(C(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine?
The InChIKey is FGFVNOBNDREEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N8/c1-7-28-13(2)15(10-23-28)18-25-16-17(21-12-22-19(16)26(18)6)24-14-8-9-27(11-14)20(3,4)5/h10,12,14H,7-9,11H2,1-6H3,(H,21,22,24).
What are the key properties of N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine?
N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine has a molecular weight of 382.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine is sourced from PubChem (CID 90158094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).