tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate

C22H30N8O2 — CID 90158576

IUPACtert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3C)ncnc21
InChIInChI=1S/C22H30N8O2/c1-7-29-19(15-10-23-14(3)24-11-15)28-17-18(25-12-26-20(17)29)27-16-8-9-30(13(16)2)21(31)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3,(H,25,26,27)
InChIKeyTVIARCJKGZSXLN-UHFFFAOYSA-N
MW438.54 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate

tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 90158576) has the molecular formula C22H30N8O2 and a molecular weight of 438.54 g/mol. Its IUPAC name is tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
PubChem CID90158576
Molecular FormulaC22H30N8O2
Molecular Weight438.54 g/mol
Exact Mass438.25
IUPAC Nametert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3C)ncnc21
InChIInChI=1S/C22H30N8O2/c1-7-29-19(15-10-23-14(3)24-11-15)28-17-18(25-12-26-20(17)29)27-16-8-9-30(13(16)2)21(31)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3,(H,25,26,27)
InChIKeyTVIARCJKGZSXLN-UHFFFAOYSA-N
XLogP3.42
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-propan-2-ylpyrrolidine-1-carboxylic acid
CID 90159397
[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-(2-methylazetidin-1-yl)methanone
CID 90168644
cyclopropyl-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-4-hydroxypyrrolidin-1-yl]methanone
CID 90158748
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
methyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]cyclopentane-1-carboxylate
CID 90157873
cyclopropyl-[3-ethyl-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90158416
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
cyclopropyl-[(2R,4S)-4-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90168731
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
(1R)-N-cyclopropyl-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-methylcyclopentane-1-carboxamide
CID 144626881
(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 90168882
(3,3-dimethylcyclobutyl)-[3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 74762800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate (CID 90158576) is tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)OC(C)(C)C)C3C)ncnc21.
What is the InChIKey of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is TVIARCJKGZSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2/c1-7-29-19(15-10-23-14(3)24-11-15)28-17-18(25-12-26-20(17)29)27-16-8-9-30(13(16)2)21(31)32-22(4,5)6/h10-13,16H,7-9H2,1-6H3,(H,25,26,27).
What are the key properties of tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 438.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90158576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).