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

C28H32F3N9O — CID 117082327

IUPACN-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H32F3N9O/c29-28(30,31)22-6-4-21(5-7-22)19-40-20-34-24-25(33-9-10-37-15-17-41-18-16-37)35-27(36-26(24)40)39-13-11-38(12-14-39)23-3-1-2-8-32-23/h1-8,20H,9-19H2,(H,33,35,36)
InChIKeyZDVYSECCGFNPLY-UHFFFAOYSA-N
MW567.62 g/mol
LogP3.36
Rot. Bonds8

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

N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117082327) has the molecular formula C28H32F3N9O and a molecular weight of 567.62 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117082327
Molecular FormulaC28H32F3N9O
Molecular Weight567.62 g/mol
Exact Mass567.27
IUPAC NameN-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1
InChIInChI=1S/C28H32F3N9O/c29-28(30,31)22-6-4-21(5-7-22)19-40-20-34-24-25(33-9-10-37-15-17-41-18-16-37)35-27(36-26(24)40)39-13-11-38(12-14-39)23-3-1-2-8-32-23/h1-8,20H,9-19H2,(H,33,35,36)
InChIKeyZDVYSECCGFNPLY-UHFFFAOYSA-N
XLogP3.36
TPSA87.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117082327) is N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCCN4CCOCC4)nc(N4CCN(c5ccccn5)CC4)nc32)cc1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is ZDVYSECCGFNPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O/c29-28(30,31)22-6-4-21(5-7-22)19-40-20-34-24-25(33-9-10-37-15-17-41-18-16-37)35-27(36-26(24)40)39-13-11-38(12-14-39)23-3-1-2-8-32-23/h1-8,20H,9-19H2,(H,33,35,36).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 567.62 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117082327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).