N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C31H31F3N8O — CID 117084058

IUPACN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H31F3N8O/c1-43-25-11-7-22(8-12-25)13-15-36-28-27-29(42(21-37-27)20-23-5-9-24(10-6-23)31(32,33)34)39-30(38-28)41-18-16-40(17-19-41)26-4-2-3-14-35-26/h2-12,14,21H,13,15-20H2,1H3,(H,36,38,39)
InChIKeyMPTQOODSAHOJCW-UHFFFAOYSA-N
MW588.64 g/mol
LogP5.28
Rot. Bonds9

About N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117084058) has the molecular formula C31H31F3N8O and a molecular weight of 588.64 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117084058
Molecular FormulaC31H31F3N8O
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESCOc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H31F3N8O/c1-43-25-11-7-22(8-12-25)13-15-36-28-27-29(42(21-37-27)20-23-5-9-24(10-6-23)31(32,33)34)39-30(38-28)41-18-16-40(17-19-41)26-4-2-3-14-35-26/h2-12,14,21H,13,15-20H2,1H3,(H,36,38,39)
InChIKeyMPTQOODSAHOJCW-UHFFFAOYSA-N
XLogP5.28
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117084058) is N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is COc1ccc(CCNc2nc(N3CCN(c4ccccn4)CC3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is MPTQOODSAHOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O/c1-43-25-11-7-22(8-12-25)13-15-36-28-27-29(42(21-37-27)20-23-5-9-24(10-6-23)31(32,33)34)39-30(38-28)41-18-16-40(17-19-41)26-4-2-3-14-35-26/h2-12,14,21H,13,15-20H2,1H3,(H,36,38,39).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 588.64 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117084058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).