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

C31H30F3N7O2 — CID 117085786

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOC1=CC=C(C=C1)CCNC2=C3C(=NC(=N2)C4=CN=C(C=C4)N5CCOCC5)N(C=N3)CC6=CC=C(C=C6)C(F)(F)F
InChIInChI=1S/C31H30F3N7O2/c1-42-25-9-4-21(5-10-25)12-13-35-29-27-30(41(20-37-27)19-22-2-7-24(8-3-22)31(32,33)34)39-28(38-29)23-6-11-26(36-18-23)40-14-16-43-17-15-40/h2-11,18,20H,12-17,19H2,1H3,(H,35,38,39)
InChIKeyYMYCFIJKNFYCGF-UHFFFAOYSA-N
MW589.60 g/mol
LogP5.50
Rot. Bonds9

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

N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117085786) has the molecular formula C31H30F3N7O2 and a molecular weight of 589.60 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117085786
Molecular FormulaC31H30F3N7O2
Molecular Weight589.60 g/mol
Exact Mass589.24
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOC1=CC=C(C=C1)CCNC2=C3C(=NC(=N2)C4=CN=C(C=C4)N5CCOCC5)N(C=N3)CC6=CC=C(C=C6)C(F)(F)F
InChIInChI=1S/C31H30F3N7O2/c1-42-25-9-4-21(5-10-25)12-13-35-29-27-30(41(20-37-27)19-22-2-7-24(8-3-22)31(32,33)34)39-28(38-29)23-6-11-26(36-18-23)40-14-16-43-17-15-40/h2-11,18,20H,12-17,19H2,1H3,(H,35,38,39)
InChIKeyYMYCFIJKNFYCGF-UHFFFAOYSA-N
XLogP5.50
TPSA90.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity850

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117085786) is N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COC1=CC=C(C=C1)CCNC2=C3C(=NC(=N2)C4=CN=C(C=C4)N5CCOCC5)N(C=N3)CC6=CC=C(C=C6)C(F)(F)F.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is YMYCFIJKNFYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O2/c1-42-25-9-4-21(5-10-25)12-13-35-29-27-30(41(20-37-27)19-22-2-7-24(8-3-22)31(32,33)34)39-28(38-29)23-6-11-26(36-18-23)40-14-16-43-17-15-40/h2-11,18,20H,12-17,19H2,1H3,(H,35,38,39).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 589.60 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117085786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).