N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

C27H23F3N8O — CID 117081448

IUPACN-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N8O/c1-17(39)34-21-8-10-22(11-9-21)35-24-23-25(37-26(36-24)32-14-19-3-2-12-31-13-19)38(16-33-23)15-18-4-6-20(7-5-18)27(28,29)30/h2-13,16H,14-15H2,1H3,(H,34,39)(H2,32,35,36,37)
InChIKeyDAAWRALWDIGLAQ-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.60
Rot. Bonds8

About N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide

N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117081448) has the molecular formula C27H23F3N8O and a molecular weight of 532.53 g/mol. Its IUPAC name is N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
PubChem CID117081448
Molecular FormulaC27H23F3N8O
Molecular Weight532.53 g/mol
Exact Mass532.19
IUPAC NameN-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C27H23F3N8O/c1-17(39)34-21-8-10-22(11-9-21)35-24-23-25(37-26(36-24)32-14-19-3-2-12-31-13-19)38(16-33-23)15-18-4-6-20(7-5-18)27(28,29)30/h2-13,16H,14-15H2,1H3,(H,34,39)(H2,32,35,36,37)
InChIKeyDAAWRALWDIGLAQ-UHFFFAOYSA-N
XLogP5.60
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117081448) is N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(NCc3cccnc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
The InChIKey is DAAWRALWDIGLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N8O/c1-17(39)34-21-8-10-22(11-9-21)35-24-23-25(37-26(36-24)32-14-19-3-2-12-31-13-19)38(16-33-23)15-18-4-6-20(7-5-18)27(28,29)30/h2-13,16H,14-15H2,1H3,(H,34,39)(H2,32,35,36,37).
What are the key properties of N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?
N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 532.53 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117081448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).