2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

C26H22F4N6O — CID 170641529

IUPAC2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccc(F)c4C(C)C)nc32)cc1
InChIInChI=1S/C26H22F4N6O/c1-14(2)22-18(5-4-6-19(22)27)23-31-12-20-24(33-23)35(25(37)32-20)13-16-7-9-17(10-8-16)36-15(3)11-21(34-36)26(28,29)30/h4-12,14H,13H2,1-3H3,(H,32,37)
InChIKeyAFEAPMQWKIHWHU-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.61
Rot. Bonds5

About 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one

2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (PubChem CID 170641529) has the molecular formula C26H22F4N6O and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
PubChem CID170641529
Molecular FormulaC26H22F4N6O
Molecular Weight510.50 g/mol
Exact Mass510.18
IUPAC Name2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
SMILESCc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccc(F)c4C(C)C)nc32)cc1
InChIInChI=1S/C26H22F4N6O/c1-14(2)22-18(5-4-6-19(22)27)23-31-12-20-24(33-23)35(25(37)32-20)13-16-7-9-17(10-8-16)36-15(3)11-21(34-36)26(28,29)30/h4-12,14H,13H2,1-3H3,(H,32,37)
InChIKeyAFEAPMQWKIHWHU-UHFFFAOYSA-N
XLogP5.61
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641586
9-[[4-(2-methylpyrrol-1-yl)phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)-7H-purin-8-one
CID 129140141
2-(2-propan-2-ylphenyl)-9-[(4-pyrazol-1-ylphenyl)methyl]-7H-purin-8-one
CID 129140147
9-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-[2-(2,2,2-trifluoroethylamino)-3-pyridinyl]-7H-purin-8-one
CID 175631214
potassium;ethyl 5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylate;methane;5-methyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxylic acid;N,N,5-trimethyl-1-[4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]phenyl]pyrazole-3-carboxamide;hydroxide
CID 158251164
9-[[4-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139779
9-[(4-hydroxyphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129139641
9-[(4-methylsulfonylphenyl)methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
CID 129140125
ethyl 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-5-methylpyrazole-3-carboxylate
CID 129139521
9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yloxy-3-pyridinyl)-7H-purin-8-one
CID 129139820
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-[[4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641630
2-[2-[methyl(propan-2-yl)amino]-3-pyridinyl]-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7H-purin-8-one
CID 129139945

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one (CID 170641529) is 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is Cc1cc(C(F)(F)F)nn1-c1ccc(Cn2c(=O)[nH]c3cnc(-c4cccc(F)c4C(C)C)nc32)cc1.
What is the InChIKey of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
The InChIKey is AFEAPMQWKIHWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O/c1-14(2)22-18(5-4-6-19(22)27)23-31-12-20-24(33-23)35(25(37)32-20)13-16-7-9-17(10-8-16)36-15(3)11-21(34-36)26(28,29)30/h4-12,14H,13H2,1-3H3,(H,32,37).
What are the key properties of 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one?
2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one has a molecular weight of 510.50 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-2-propan-2-ylphenyl)-9-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 170641529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).