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

C27H25F3N8O2 — CID 129139819

IUPAC9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-37-15-21(27(28,29)30)35-24(37)17-8-6-16(7-9-17)14-38-25-20(34-26(38)39)13-33-23(36-25)19-5-2-10-31-22(19)32-12-18-4-3-11-40-18/h2,5-10,13,15,18H,3-4,11-12,14H2,1H3,(H,31,32)(H,34,39)
InChIKeySBXPLVXBQASTAW-UHFFFAOYSA-N
MW550.55 g/mol
LogP4.24
Rot. Bonds7

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

9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129139819) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one
PubChem CID129139819
Molecular FormulaC27H25F3N8O2
Molecular Weight550.55 g/mol
Exact Mass550.21
IUPAC Name9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one
SMILESCn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1
InChIInChI=1S/C27H25F3N8O2/c1-37-15-21(27(28,29)30)35-24(37)17-8-6-16(7-9-17)14-38-25-20(34-26(38)39)13-33-23(36-25)19-5-2-10-31-22(19)32-12-18-4-3-11-40-18/h2,5-10,13,15,18H,3-4,11-12,14H2,1H3,(H,31,32)(H,34,39)
InChIKeySBXPLVXBQASTAW-UHFFFAOYSA-N
XLogP4.24
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one (CID 129139819) is 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one is Cn1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccnc4NCC4CCCO4)nc32)cc1.
What is the InChIKey of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is SBXPLVXBQASTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-37-15-21(27(28,29)30)35-24(37)17-8-6-16(7-9-17)14-38-25-20(34-26(38)39)13-33-23(36-25)19-5-2-10-31-22(19)32-12-18-4-3-11-40-18/h2,5-10,13,15,18H,3-4,11-12,14H2,1H3,(H,31,32)(H,34,39).
What are the key properties of 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one?
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 550.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(oxolan-2-ylmethylamino)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129139819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).