2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

C27H25F3N6O2 — CID 129139997

IUPAC2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1
InChIInChI=1S/C27H25F3N6O2/c1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30/h5-13,15,38H,14H2,1-4H3
InChIKeyHRBIDAOSMHKCJR-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.49
Rot. Bonds5

About 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one

2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (PubChem CID 129139997) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.

Molecular Properties

Compound Name2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
PubChem CID129139997
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC Name2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1
InChIInChI=1S/C27H25F3N6O2/c1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30/h5-13,15,38H,14H2,1-4H3
InChIKeyHRBIDAOSMHKCJR-UHFFFAOYSA-N
XLogP4.49
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The IUPAC name of 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one (CID 129139997) is 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one.
What is the SMILES notation for 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The canonical SMILES for 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)n(C)c3cnc(-c4ccccc4C(C)(C)O)nc32)cc1.
What is the InChIKey of 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
The InChIKey is HRBIDAOSMHKCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-26(2,38)19-8-6-5-7-18(19)22-31-13-20-24(33-22)36(25(37)35(20)4)14-16-9-11-17(12-10-16)23-32-21(15-34(23)3)27(28,29)30/h5-13,15,38H,14H2,1-4H3.
What are the key properties of 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one?
2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one has a molecular weight of 522.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxypropan-2-yl)phenyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one is sourced from PubChem (CID 129139997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).