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

C29H25F4N7OS — CID 170641664

IUPAC9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C(=S)N4CCC4)cc3)c2n1
InChIInChI=1S/C29H25F4N7OS/c1-16(2)24-19(5-3-6-20(24)30)25-34-14-21-26(36-25)39(28(41)35-21)15-17-7-9-18(10-8-17)40-22(27(42)38-11-4-12-38)13-23(37-40)29(31,32)33/h3,5-10,13-14,16H,4,11-12,15H2,1-2H3,(H,35,41)
InChIKeyOALNRAJZXBKQBX-UHFFFAOYSA-N
MW595.63 g/mol
LogP5.68
Rot. Bonds6

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

9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 170641664) has the molecular formula C29H25F4N7OS and a molecular weight of 595.63 g/mol. Its IUPAC name is 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID170641664
Molecular FormulaC29H25F4N7OS
Molecular Weight595.63 g/mol
Exact Mass595.18
IUPAC Name9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C(=S)N4CCC4)cc3)c2n1
InChIInChI=1S/C29H25F4N7OS/c1-16(2)24-19(5-3-6-20(24)30)25-34-14-21-26(36-25)39(28(41)35-21)15-17-7-9-18(10-8-17)40-22(27(42)38-11-4-12-38)13-23(37-40)29(31,32)33/h3,5-10,13-14,16H,4,11-12,15H2,1-2H3,(H,35,41)
InChIKeyOALNRAJZXBKQBX-UHFFFAOYSA-N
XLogP5.68
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one (CID 170641664) is 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1c(F)cccc1-c1ncc2[nH]c(=O)n(Cc3ccc(-n4nc(C(F)(F)F)cc4C(=S)N4CCC4)cc3)c2n1.
What is the InChIKey of 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is OALNRAJZXBKQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N7OS/c1-16(2)24-19(5-3-6-20(24)30)25-34-14-21-26(36-25)39(28(41)35-21)15-17-7-9-18(10-8-17)40-22(27(42)38-11-4-12-38)13-23(37-40)29(31,32)33/h3,5-10,13-14,16H,4,11-12,15H2,1-2H3,(H,35,41).
What are the key properties of 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 595.63 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[5-(azetidine-1-carbothioyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-2-(3-fluoro-2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 170641664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).