4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

C30H28F3N7O2 — CID 117085490

IUPAC4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H28F3N7O2/c31-30(32,33)23-6-1-21(2-7-23)18-40-19-36-26-28(34-12-11-20-3-8-24(41)9-4-20)37-27(38-29(26)40)22-5-10-25(35-17-22)39-13-15-42-16-14-39/h1-10,17,19,41H,11-16,18H2,(H,34,37,38)
InChIKeyYBDNJCWVBHLTKX-UHFFFAOYSA-N
MW575.60 g/mol
LogP5.15
Rot. Bonds8

About 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol

4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117085490) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117085490
Molecular FormulaC30H28F3N7O2
Molecular Weight575.60 g/mol
Exact Mass575.23
IUPAC Name4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H28F3N7O2/c31-30(32,33)23-6-1-21(2-7-23)18-40-19-36-26-28(34-12-11-20-3-8-24(41)9-4-20)37-27(38-29(26)40)22-5-10-25(35-17-22)39-13-15-42-16-14-39/h1-10,17,19,41H,11-16,18H2,(H,34,37,38)
InChIKeyYBDNJCWVBHLTKX-UHFFFAOYSA-N
XLogP5.15
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117085490) is 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is Oc1ccc(CCNc2nc(-c3ccc(N4CCOCC4)nc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is YBDNJCWVBHLTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c31-30(32,33)23-6-1-21(2-7-23)18-40-19-36-26-28(34-12-11-20-3-8-24(41)9-4-20)37-27(38-29(26)40)22-5-10-25(35-17-22)39-13-15-42-16-14-39/h1-10,17,19,41H,11-16,18H2,(H,34,37,38).
What are the key properties of 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 575.60 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117085490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).