2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide

C23H24FN7O3S — CID 90870744

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24FN7O3S/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32)
InChIKeyIKIHKDPKWGEVAV-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.32
Rot. Bonds5

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 90870744) has the molecular formula C23H24FN7O3S and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID90870744
Molecular FormulaC23H24FN7O3S
Molecular Weight497.56 g/mol
Exact Mass497.16
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCC1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24FN7O3S/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32)
InChIKeyIKIHKDPKWGEVAV-UHFFFAOYSA-N
XLogP2.32
TPSA107.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

PORCN inhibitor
CID 86763941
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)acetamide
CID 86764709
3-Methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 664502
7-[3-(1,3-Benzothiazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 665009
8-(1,3-Benzothiazol-2-ylsulfanyl)-7-benzyl-3-methylpurine-2,6-dione
CID 650200
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamide
CID 1146273
2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 1164343
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2997571
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3905080
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]acetamide
CID 9114840
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 32622575

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 90870744) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide is CC1CCCN1c1ccc(-c2csc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is IKIHKDPKWGEVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN7O3S/c1-13-5-4-8-31(13)17-7-6-14(9-15(17)24)16-11-35-22(26-16)27-18(32)10-30-12-25-20-19(30)21(33)29(3)23(34)28(20)2/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,26,27,32).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 497.56 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-(2-methylpyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 90870744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).