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

C26H23F4N9 — CID 170931805

IUPAC2-[2-(3-fluoroazetidin-1-yl)-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(-c3cccnc3N3CC(F)C3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C26H23F4N9/c1-36-14-20(26(28,29)30)34-22(36)16-7-5-15(6-8-16)11-39-24-19(37(2)25(39)31)10-33-21(35-24)18-4-3-9-32-23(18)38-12-17(27)13-38/h3-10,14,17,31H,11-13H2,1-2H3/b31-25+
InChIKeySJSYEHNQZWPRPM-QCKNELIISA-N
MW537.53 g/mol
LogP3.94
Rot. Bonds5

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

2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (PubChem CID 170931805) has the molecular formula C26H23F4N9 and a molecular weight of 537.53 g/mol. Its IUPAC name is 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine.

Molecular Properties

Compound Name2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine
PubChem CID170931805
Molecular FormulaC26H23F4N9
Molecular Weight537.53 g/mol
Exact Mass537.20
IUPAC Name2-[2-(3-fluoroazetidin-1-yl)-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(-c3cccnc3N3CC(F)C3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1
InChIInChI=1S/C26H23F4N9/c1-36-14-20(26(28,29)30)34-22(36)16-7-5-15(6-8-16)11-39-24-19(37(2)25(39)31)10-33-21(35-24)18-4-3-9-32-23(18)38-12-17(27)13-38/h3-10,14,17,31H,11-13H2,1-2H3/b31-25+
InChIKeySJSYEHNQZWPRPM-QCKNELIISA-N
XLogP3.94
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The IUPAC name of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine (CID 170931805) is 2-[2-(3-fluoroazetidin-1-yl)-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-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The canonical SMILES for 2-[2-(3-fluoroazetidin-1-yl)-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(-c3cccnc3N3CC(F)C3)nc2n1Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1.
What is the InChIKey of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
The InChIKey is SJSYEHNQZWPRPM-QCKNELIISA-N. The full InChI is InChI=1S/C26H23F4N9/c1-36-14-20(26(28,29)30)34-22(36)16-7-5-15(6-8-16)11-39-24-19(37(2)25(39)31)10-33-21(35-24)18-4-3-9-32-23(18)38-12-17(27)13-38/h3-10,14,17,31H,11-13H2,1-2H3/b31-25+.
What are the key properties of 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine?
2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine has a molecular weight of 537.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-imine is sourced from PubChem (CID 170931805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).