2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide

C22H27ClN6O — CID 140702049

IUPAC2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C22H27ClN6O/c1-22(2,3)21-26-19(28-9-8-14(11-28)10-17(24)30)18-20(27-21)29(13-25-18)12-15-6-4-5-7-16(15)23/h4-7,13-14H,8-12H2,1-3H3,(H2,24,30)/t14-/m0/s1
InChIKeyPRALFWMZYDCYAL-AWEZNQCLSA-N
MW426.95 g/mol
LogP3.53
Rot. Bonds5

About 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide

2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 140702049) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID140702049
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C22H27ClN6O/c1-22(2,3)21-26-19(28-9-8-14(11-28)10-17(24)30)18-20(27-21)29(13-25-18)12-15-6-4-5-7-16(15)23/h4-7,13-14H,8-12H2,1-3H3,(H2,24,30)/t14-/m0/s1
InChIKeyPRALFWMZYDCYAL-AWEZNQCLSA-N
XLogP3.53
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702047
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 86763489
(3S)-1-[6-tert-butyl-1-[(2-chlorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-3-ol
CID 85469533
(3S)-1-[2-tert-butyl-9-[(5-methyltetrazol-5-yl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 134518362
2-[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 127266551
(3S)-1-[5-tert-butyl-3-[(2-chloro-3-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-ol
CID 86295836
2-[1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]acetamide
CID 126808174
2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
CID 86763372
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(1,2,6-triazaspiro[2.4]heptan-6-yl)triazolo[4,5-d]pyrimidine
CID 138602906
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913
2-chloro-9-[(2-chlorophenyl)methyl]-N-methylpurin-6-amine
CID 54051665
2-[1-(2-chlorophenyl)sulfonylpiperidin-4-yl]acetamide
CID 47319368

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (CID 140702049) is 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is CC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is PRALFWMZYDCYAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-22(2,3)21-26-19(28-9-8-14(11-28)10-17(24)30)18-20(27-21)29(13-25-18)12-15-6-4-5-7-16(15)23/h4-7,13-14H,8-12H2,1-3H3,(H2,24,30)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 426.95 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 140702049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).