tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate

C22H32N8O2 — CID 90159413

IUPACtert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H32N8O2/c1-7-30-14(2)16(11-25-30)19-27-17-18(23-13-24-20(17)28(19)6)26-15-9-8-10-29(12-15)21(31)32-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3,(H,23,24,26)/t15-/m0/s1
InChIKeySWOHAQHHIRIOOY-HNNXBMFYSA-N
MW440.55 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 90159413) has the molecular formula C22H32N8O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
PubChem CID90159413
Molecular FormulaC22H32N8O2
Molecular Weight440.55 g/mol
Exact Mass440.26
IUPAC Nametert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H32N8O2/c1-7-30-14(2)16(11-25-30)19-27-17-18(23-13-24-20(17)28(19)6)26-15-9-8-10-29(12-15)21(31)32-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3,(H,23,24,26)/t15-/m0/s1
InChIKeySWOHAQHHIRIOOY-HNNXBMFYSA-N
XLogP3.37
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-tert-butylpyrrolidin-3-yl)-8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-amine
CID 90158094
8-(1-ethyl-5-methylpyrazol-4-yl)-N-(1-ethylsulfonylpiperidin-3-yl)-9-methylpurin-6-amine
CID 121483656
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidine-1-carboxylate
CID 90158912
[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
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-N-pyrrolidin-3-ylpurin-6-amine
CID 90159266
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
CID 90168720
(2R)-1-(azetidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519607
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate (CID 90159413) is tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate is CCn1ncc(-c2nc3c(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is SWOHAQHHIRIOOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32N8O2/c1-7-30-14(2)16(11-25-30)19-27-17-18(23-13-24-20(17)28(19)6)26-15-9-8-10-29(12-15)21(31)32-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3,(H,23,24,26)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 90159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).