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

C21H26ClN7O — CID 86763935

IUPACN-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1
InChIInChI=1S/C21H26ClN7O/c1-13(30)25-14-7-9-28(10-14)18-17-19(27-20(26-18)21(2,3)4)29(12-24-17)11-16-15(22)6-5-8-23-16/h5-6,8,12,14H,7,9-11H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeySFKQHNGGAWUPEZ-AWEZNQCLSA-N
MW427.94 g/mol
LogP2.94
Rot. Bonds4

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

N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 86763935) has the molecular formula C21H26ClN7O and a molecular weight of 427.94 g/mol. Its IUPAC name is N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID86763935
Molecular FormulaC21H26ClN7O
Molecular Weight427.94 g/mol
Exact Mass427.19
IUPAC NameN-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1
InChIInChI=1S/C21H26ClN7O/c1-13(30)25-14-7-9-28(10-14)18-17-19(27-20(26-18)21(2,3)4)29(12-24-17)11-16-15(22)6-5-8-23-16/h5-6,8,12,14H,7,9-11H2,1-4H3,(H,25,30)/t14-/m0/s1
InChIKeySFKQHNGGAWUPEZ-AWEZNQCLSA-N
XLogP2.94
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (CID 86763935) is N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ncccc2Cl)C1.
What is the InChIKey of N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is SFKQHNGGAWUPEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26ClN7O/c1-13(30)25-14-7-9-28(10-14)18-17-19(27-20(26-18)21(2,3)4)29(12-24-17)11-16-15(22)6-5-8-23-16/h5-6,8,12,14H,7,9-11H2,1-4H3,(H,25,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(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 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-tert-butyl-9-[(3-chloro-2-pyridinyl)methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 86763935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).