2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine

C28H29F3N8O — CID 170932002

IUPAC2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3cccnc3OCC(C)(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H29F3N8O/c1-27(2,3)16-40-25-19(7-6-12-33-25)22-34-13-20-24(36-22)39(26(32)38(20)5)14-17-8-10-18(11-9-17)23-35-21(15-37(23)4)28(29,30)31/h6-13,15,32H,14,16H2,1-5H3/b32-26+
InChIKeyIRFJCRPVAPKXDC-HMZBKAONSA-N
MW550.59 g/mol
LogP5.20
Rot. Bonds6

About 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine

2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (PubChem CID 170932002) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
PubChem CID170932002
Molecular FormulaC28H29F3N8O
Molecular Weight550.59 g/mol
Exact Mass550.24
IUPAC Name2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
SMILES[H]/N=c1\n(C)c2cnc(-c3cccnc3OCC(C)(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C28H29F3N8O/c1-27(2,3)16-40-25-19(7-6-12-33-25)22-34-13-20-24(36-22)39(26(32)38(20)5)14-17-8-10-18(11-9-17)23-35-21(15-37(23)4)28(29,30)31/h6-13,15,32H,14,16H2,1-5H3/b32-26+
InChIKeyIRFJCRPVAPKXDC-HMZBKAONSA-N
XLogP5.20
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (CID 170932002) is 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.
What is the SMILES notation for 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is [H]/N=c1\n(C)c2cnc(-c3cccnc3OCC(C)(C)C)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The InChIKey is IRFJCRPVAPKXDC-HMZBKAONSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-27(2,3)16-40-25-19(7-6-12-33-25)22-34-13-20-24(36-22)39(26(32)38(20)5)14-17-8-10-18(11-9-17)23-35-21(15-37(23)4)28(29,30)31/h6-13,15,32H,14,16H2,1-5H3/b32-26+.
What are the key properties of 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine has a molecular weight of 550.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropoxy)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 170932002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).