2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C34H28F3N7O2 — CID 117083748

IUPAC2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C34H28F3N7O2/c35-34(36,37)25-9-6-23(7-10-25)21-44-22-39-30-32(40-26-11-13-28(14-12-26)46-27-4-2-1-3-5-27)41-31(42-33(30)44)24-8-15-29(38-20-24)43-16-18-45-19-17-43/h1-15,20,22H,16-19,21H2,(H,40,41,42)
InChIKeyBPKRGCUKXDYBIH-UHFFFAOYSA-N
MW623.64 g/mol
LogP7.33
Rot. Bonds8

About 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117083748) has the molecular formula C34H28F3N7O2 and a molecular weight of 623.64 g/mol. Its IUPAC name is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117083748
Molecular FormulaC34H28F3N7O2
Molecular Weight623.64 g/mol
Exact Mass623.23
IUPAC Name2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1
InChIInChI=1S/C34H28F3N7O2/c35-34(36,37)25-9-6-23(7-10-25)21-44-22-39-30-32(40-26-11-13-28(14-12-26)46-27-4-2-1-3-5-27)41-31(42-33(30)44)24-8-15-29(38-20-24)43-16-18-45-19-17-43/h1-15,20,22H,16-19,21H2,(H,40,41,42)
InChIKeyBPKRGCUKXDYBIH-UHFFFAOYSA-N
XLogP7.33
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117083748) is 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(Nc4ccc(Oc5ccccc5)cc4)nc(-c4ccc(N5CCOCC5)nc4)nc32)cc1.
What is the InChIKey of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is BPKRGCUKXDYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O2/c35-34(36,37)25-9-6-23(7-10-25)21-44-22-39-30-32(40-26-11-13-28(14-12-26)46-27-4-2-1-3-5-27)41-31(42-33(30)44)24-8-15-29(38-20-24)43-16-18-45-19-17-43/h1-15,20,22H,16-19,21H2,(H,40,41,42).
What are the key properties of 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 623.64 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117083748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).