2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C35H35F3N8O3 — CID 117081435

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C35H35F3N8O3/c36-35(37,38)26-4-1-24(2-5-26)21-46-22-39-31-32(40-27-6-8-28(9-7-27)44-15-17-47-18-16-44)41-34(42-33(31)46)45-13-11-43(12-14-45)20-25-3-10-29-30(19-25)49-23-48-29/h1-10,19,22H,11-18,20-21,23H2,(H,40,41,42)
InChIKeyXSZHGEZYDNMFBR-UHFFFAOYSA-N
MW672.71 g/mol
LogP5.52
Rot. Bonds8

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117081435) has the molecular formula C35H35F3N8O3 and a molecular weight of 672.71 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117081435
Molecular FormulaC35H35F3N8O3
Molecular Weight672.71 g/mol
Exact Mass672.28
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1
InChIInChI=1S/C35H35F3N8O3/c36-35(37,38)26-4-1-24(2-5-26)21-46-22-39-31-32(40-27-6-8-28(9-7-27)44-15-17-47-18-16-44)41-34(42-33(31)46)45-13-11-43(12-14-45)20-25-3-10-29-30(19-25)49-23-48-29/h1-10,19,22H,11-18,20-21,23H2,(H,40,41,42)
InChIKeyXSZHGEZYDNMFBR-UHFFFAOYSA-N
XLogP5.52
TPSA93.04 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117081435) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(N5CCOCC5)cc4)nc(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nc32)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is XSZHGEZYDNMFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O3/c36-35(37,38)26-4-1-24(2-5-26)21-46-22-39-31-32(40-27-6-8-28(9-7-27)44-15-17-47-18-16-44)41-34(42-33(31)46)45-13-11-43(12-14-45)20-25-3-10-29-30(19-25)49-23-48-29/h1-10,19,22H,11-18,20-21,23H2,(H,40,41,42).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 672.71 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117081435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).