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

C27H26F3N7O — CID 129139566

IUPAC7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21
InChIInChI=1S/C27H26F3N7O/c1-5-36-20-13-32-23(19-7-6-12-31-22(19)16(2)3)34-25(20)37(26(36)38)14-17-8-10-18(11-9-17)24-33-21(15-35(24)4)27(28,29)30/h6-13,15-16H,5,14H2,1-4H3
InChIKeyYQVLGKWRSLWLPE-UHFFFAOYSA-N
MW521.55 g/mol
LogP5.27
Rot. Bonds6

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

7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (PubChem CID 129139566) has the molecular formula C27H26F3N7O and a molecular weight of 521.55 g/mol. Its IUPAC name is 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.

Molecular Properties

Compound Name7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
PubChem CID129139566
Molecular FormulaC27H26F3N7O
Molecular Weight521.55 g/mol
Exact Mass521.22
IUPAC Name7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
SMILESCCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21
InChIInChI=1S/C27H26F3N7O/c1-5-36-20-13-32-23(19-7-6-12-31-22(19)16(2)3)34-25(20)37(26(36)38)14-17-8-10-18(11-9-17)24-33-21(15-35(24)4)27(28,29)30/h6-13,15-16H,5,14H2,1-4H3
InChIKeyYQVLGKWRSLWLPE-UHFFFAOYSA-N
XLogP5.27
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The IUPAC name of 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one (CID 129139566) is 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one.
What is the SMILES notation for 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The canonical SMILES for 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is CCn1c(=O)n(Cc2ccc(-c3nc(C(F)(F)F)cn3C)cc2)c2nc(-c3cccnc3C(C)C)ncc21.
What is the InChIKey of 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
The InChIKey is YQVLGKWRSLWLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-5-36-20-13-32-23(19-7-6-12-31-22(19)16(2)3)34-25(20)37(26(36)38)14-17-8-10-18(11-9-17)24-33-21(15-35(24)4)27(28,29)30/h6-13,15-16H,5,14H2,1-4H3.
What are the key properties of 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one?
7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one has a molecular weight of 521.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one is sourced from PubChem (CID 129139566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).