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

C23H27F3N6O — CID 86763823

IUPACN-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H27F3N6O/c1-14(33)28-16-9-10-31(12-16)19-18-20(30-21(29-19)22(2,3)4)32(13-27-18)11-15-7-5-6-8-17(15)23(24,25)26/h5-8,13,16H,9-12H2,1-4H3,(H,28,33)/t16-/m0/s1
InChIKeyBSSCMOFIPKRRNH-INIZCTEOSA-N
MW460.50 g/mol
LogP3.91
Rot. Bonds4

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

N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (PubChem CID 86763823) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
PubChem CID86763823
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC NameN-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C23H27F3N6O/c1-14(33)28-16-9-10-31(12-16)19-18-20(30-21(29-19)22(2,3)4)32(13-27-18)11-15-7-5-6-8-17(15)23(24,25)26/h5-8,13,16H,9-12H2,1-4H3,(H,28,33)/t16-/m0/s1
InChIKeyBSSCMOFIPKRRNH-INIZCTEOSA-N
XLogP3.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide (CID 86763823) is N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2nc(C(C)(C)C)nc3c2ncn3Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is BSSCMOFIPKRRNH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N6O/c1-14(33)28-16-9-10-31(12-16)19-18-20(30-21(29-19)22(2,3)4)32(13-27-18)11-15-7-5-6-8-17(15)23(24,25)26/h5-8,13,16H,9-12H2,1-4H3,(H,28,33)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 460.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 86763823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).