9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

C24H17F6N7O2 — CID 129140083

IUPAC9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCc1cc(C(F)(F)F)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5OCC(F)(F)F)nc43)cc2)n1
InChIInChI=1S/C24H17F6N7O2/c1-13-9-18(24(28,29)30)37(35-13)15-6-4-14(5-7-15)11-36-20-17(33-22(36)38)10-32-19(34-20)16-3-2-8-31-21(16)39-12-23(25,26)27/h2-10H,11-12H2,1H3,(H,33,38)
InChIKeyKTEUPJCAQOKVEH-UHFFFAOYSA-N
MW549.44 g/mol
LogP4.68
Rot. Bonds6

About 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one

9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (PubChem CID 129140083) has the molecular formula C24H17F6N7O2 and a molecular weight of 549.44 g/mol. Its IUPAC name is 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
PubChem CID129140083
Molecular FormulaC24H17F6N7O2
Molecular Weight549.44 g/mol
Exact Mass549.13
IUPAC Name9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one
SMILESCc1cc(C(F)(F)F)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5OCC(F)(F)F)nc43)cc2)n1
InChIInChI=1S/C24H17F6N7O2/c1-13-9-18(24(28,29)30)37(35-13)15-6-4-14(5-7-15)11-36-20-17(33-22(36)38)10-32-19(34-20)16-3-2-8-31-21(16)39-12-23(25,26)27/h2-10H,11-12H2,1H3,(H,33,38)
InChIKeyKTEUPJCAQOKVEH-UHFFFAOYSA-N
XLogP4.68
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The IUPAC name of 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one (CID 129140083) is 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The canonical SMILES for 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is Cc1cc(C(F)(F)F)n(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5cccnc5OCC(F)(F)F)nc43)cc2)n1.
What is the InChIKey of 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
The InChIKey is KTEUPJCAQOKVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N7O2/c1-13-9-18(24(28,29)30)37(35-13)15-6-4-14(5-7-15)11-36-20-17(33-22(36)38)10-32-19(34-20)16-3-2-8-31-21(16)39-12-23(25,26)27/h2-10H,11-12H2,1H3,(H,33,38).
What are the key properties of 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one?
9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one has a molecular weight of 549.44 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7H-purin-8-one is sourced from PubChem (CID 129140083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).