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

C21H26ClN7O — CID 140702047

IUPAC2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C21H26ClN7O/c1-21(2,3)20-26-18(28-8-6-13(10-28)9-16(23)30)17-19(27-20)29(12-25-17)11-15-14(22)5-4-7-24-15/h4-5,7,12-13H,6,8-11H2,1-3H3,(H2,23,30)/t13-/m0/s1
InChIKeyAKMSVZFDVZFEIV-ZDUSSCGKSA-N
MW427.94 g/mol
LogP2.92
Rot. Bonds5

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

2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 140702047) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID140702047
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC Name2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ncccc3Cl)c2n1
InChIInChI=1S/C21H26ClN7O/c1-21(2,3)20-26-18(28-8-6-13(10-28)9-16(23)30)17-19(27-20)29(12-25-17)11-15-14(22)5-4-7-24-15/h4-5,7,12-13H,6,8-11H2,1-3H3,(H2,23,30)/t13-/m0/s1
InChIKeyAKMSVZFDVZFEIV-ZDUSSCGKSA-N
XLogP2.92
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S)-1-[2-tert-butyl-9-[(2-chlorophenyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
CID 140702049
1-[2-tert-butyl-9-[(2-chloro-3-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 86763489
2-[1-(3-bromo-2-pyridinyl)pyrrolidin-3-yl]acetamide
CID 127266551
4-[5-tert-butyl-2-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]morpholine
CID 123283702
9-[(3-chloro-2-pyridinyl)methyl]-6-(3,3-difluoroazetidin-1-yl)-2-(3-methylbutan-2-yl)purine
CID 163553165
(3S)-1-[2-tert-butyl-9-[(5-methyltetrazol-5-yl)methyl]purin-6-yl]pyrrolidin-3-ol
CID 134518362
(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
6-[5-tert-butyl-3-[(3-chloro-2-pyridinyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]-2-oxa-6-azaspiro[3.3]heptane
CID 86683364
2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
CID 86763372
2-[1-(3-methylsulfonyl-2-pyridinyl)pyrrolidin-3-yl]acetic acid
CID 114598312
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
CID 86764913

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (CID 140702047) is 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is CC(C)(C)c1nc(N2CC[C@@H](CC(N)=O)C2)c2ncn(Cc3ncccc3Cl)c2n1.
What is the InChIKey of 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is AKMSVZFDVZFEIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-21(2,3)20-26-18(28-8-6-13(10-28)9-16(23)30)17-19(27-20)29(12-25-17)11-15-14(22)5-4-7-24-15/h4-5,7,12-13H,6,8-11H2,1-3H3,(H2,23,30)/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 427.94 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 140702047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).