N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

C25H20F3N9O — CID 117079916

IUPACN-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3N9O/c1-15(38)32-18-6-8-19(9-7-18)33-22-21-23(36-24(35-22)34-20-10-11-29-13-30-20)37(14-31-21)12-16-2-4-17(5-3-16)25(26,27)28/h2-11,13-14H,12H2,1H3,(H,32,38)(H2,29,30,33,34,35,36)
InChIKeyRJMZARCWEGEHGA-UHFFFAOYSA-N
MW519.49 g/mol
LogP5.13
Rot. Bonds7

About N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117079916) has the molecular formula C25H20F3N9O and a molecular weight of 519.49 g/mol. Its IUPAC name is N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117079916
Molecular FormulaC25H20F3N9O
Molecular Weight519.49 g/mol
Exact Mass519.17
IUPAC NameN-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H20F3N9O/c1-15(38)32-18-6-8-19(9-7-18)33-22-21-23(36-24(35-22)34-20-10-11-29-13-30-20)37(14-31-21)12-16-2-4-17(5-3-16)25(26,27)28/h2-11,13-14H,12H2,1H3,(H,32,38)(H2,29,30,33,34,35,36)
InChIKeyRJMZARCWEGEHGA-UHFFFAOYSA-N
XLogP5.13
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.49
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117079916) is N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccncn3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is RJMZARCWEGEHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N9O/c1-15(38)32-18-6-8-19(9-7-18)33-22-21-23(36-24(35-22)34-20-10-11-29-13-30-20)37(14-31-21)12-16-2-4-17(5-3-16)25(26,27)28/h2-11,13-14H,12H2,1H3,(H,32,38)(H2,29,30,33,34,35,36).
What are the key properties of N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 519.49 g/mol, XLogP of 5.13, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(pyrimidin-4-ylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).