9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one

C28H26F3N7O — CID 129139870

IUPAC9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C
InChIInChI=1S/C28H26F3N7O/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3
InChIKeyWAKGLAHNMIZQLT-UHFFFAOYSA-N
MW533.56 g/mol
LogP5.58
Rot. Bonds6

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

9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139870) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID129139870
Molecular FormulaC28H26F3N7O
Molecular Weight533.56 g/mol
Exact Mass533.22
IUPAC Name9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C
InChIInChI=1S/C28H26F3N7O/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3
InChIKeyWAKGLAHNMIZQLT-UHFFFAOYSA-N
XLogP5.58
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139870) is 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CC(C)c1ncccc1-c1ncc2c(n1)n(Cc1ccc(-c3nc(C(F)(F)F)cn3C3CC3)cc1)c(=O)n2C.
What is the InChIKey of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is WAKGLAHNMIZQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-16(2)23-20(5-4-12-32-23)24-33-13-21-26(35-24)38(27(39)36(21)3)14-17-6-8-18(9-7-17)25-34-22(28(29,30)31)15-37(25)19-10-11-19/h4-9,12-13,15-16,19H,10-11,14H2,1-3H3.
What are the key properties of 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 533.56 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-cyclopropyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).