2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

C20H21FN4OS — CID 78803609

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(N)nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)n1
InChIInChI=1S/C20H21FN4OS/c1-12-8-19(22)24-20(23-12)27-11-18(26)17-9-13(2)25(14(17)3)10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyZYYDOXYUINJWOE-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.95
Rot. Bonds6

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 78803609) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID78803609
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1cc(N)nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)n1
InChIInChI=1S/C20H21FN4OS/c1-12-8-19(22)24-20(23-12)27-11-18(26)17-9-13(2)25(14(17)3)10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3,(H2,22,23,24)
InChIKeyZYYDOXYUINJWOE-UHFFFAOYSA-N
XLogP3.95
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carboxamide
CID 17471348
2-bromo-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 122521315
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 2627286
1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 5311555
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] pyridine-4-carboxylate
CID 7783681
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 16539654
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8724171
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 18132889
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7676659
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2641515
[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 22831131

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone (CID 78803609) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is Cc1cc(N)nc(SCC(=O)c2cc(C)n(Cc3ccc(F)cc3)c2C)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is ZYYDOXYUINJWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-12-8-19(22)24-20(23-12)27-11-18(26)17-9-13(2)25(14(17)3)10-15-4-6-16(21)7-5-15/h4-9H,10-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 78803609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).