2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

C28H31F3N8O — CID 117080124

IUPAC2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1
InChIInChI=1S/C28H31F3N8O/c29-28(30,31)22-5-3-20(4-6-22)18-39-19-34-24-25(33-17-21-2-1-9-32-16-21)35-27(36-26(24)39)38-10-7-23(8-11-38)37-12-14-40-15-13-37/h1-6,9,16,19,23H,7-8,10-15,17-18H2,(H,33,35,36)
InChIKeyNREVSAWYYIBOLQ-UHFFFAOYSA-N
MW552.61 g/mol
LogP4.20
Rot. Bonds7

About 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine

2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (PubChem CID 117080124) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.

Molecular Properties

Compound Name2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
PubChem CID117080124
Molecular FormulaC28H31F3N8O
Molecular Weight552.61 g/mol
Exact Mass552.26
IUPAC Name2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
SMILESFC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1
InChIInChI=1S/C28H31F3N8O/c29-28(30,31)22-5-3-20(4-6-22)18-39-19-34-24-25(33-17-21-2-1-9-32-16-21)35-27(36-26(24)39)38-10-7-23(8-11-38)37-12-14-40-15-13-37/h1-6,9,16,19,23H,7-8,10-15,17-18H2,(H,33,35,36)
InChIKeyNREVSAWYYIBOLQ-UHFFFAOYSA-N
XLogP4.20
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The IUPAC name of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine (CID 117080124) is 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine.
What is the SMILES notation for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The canonical SMILES for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is FC(F)(F)c1ccc(Cn2cnc3c(NCc4cccnc4)nc(N4CCC(N5CCOCC5)CC4)nc32)cc1.
What is the InChIKey of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
The InChIKey is NREVSAWYYIBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O/c29-28(30,31)22-5-3-20(4-6-22)18-39-19-34-24-25(33-17-21-2-1-9-32-16-21)35-27(36-26(24)39)38-10-7-23(8-11-38)37-12-14-40-15-13-37/h1-6,9,16,19,23H,7-8,10-15,17-18H2,(H,33,35,36).
What are the key properties of 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine?
2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine has a molecular weight of 552.61 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine is sourced from PubChem (CID 117080124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).