N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C29H25F3N8O2 — CID 117084079

IUPACN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)20-6-4-19(5-7-20)16-40-17-34-25-26(35-21-8-9-22-23(15-21)42-18-41-22)36-28(37-27(25)40)39-13-11-38(12-14-39)24-3-1-2-10-33-24/h1-10,15,17H,11-14,16,18H2,(H,35,36,37)
InChIKeyRNFDUFIYBOJJPE-UHFFFAOYSA-N
MW574.57 g/mol
LogP5.09
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084079) has the molecular formula C29H25F3N8O2 and a molecular weight of 574.57 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084079
Molecular FormulaC29H25F3N8O2
Molecular Weight574.57 g/mol
Exact Mass574.21
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C29H25F3N8O2/c30-29(31,32)20-6-4-19(5-7-20)16-40-17-34-25-26(35-21-8-9-22-23(15-21)42-18-41-22)36-28(37-27(25)40)39-13-11-38(12-14-39)24-3-1-2-10-33-24/h1-10,15,17H,11-14,16,18H2,(H,35,36,37)
InChIKeyRNFDUFIYBOJJPE-UHFFFAOYSA-N
XLogP5.09
TPSA93.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084079) is N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc5c(c4)OCO5)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is RNFDUFIYBOJJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N8O2/c30-29(31,32)20-6-4-19(5-7-20)16-40-17-34-25-26(35-21-8-9-22-23(15-21)42-18-41-22)36-28(37-27(25)40)39-13-11-38(12-14-39)24-3-1-2-10-33-24/h1-10,15,17H,11-14,16,18H2,(H,35,36,37).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 574.57 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).