4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile

C16H10BrFN4O3S — CID 176622319

IUPAC4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile
SMILESCn1c(=O)c(Br)cc2c(-c3ccc(C#N)c(F)c3)nc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H10BrFN4O3S/c1-22-14-10(6-11(17)15(22)23)13(20-16(21-14)26(2,24)25)8-3-4-9(7-19)12(18)5-8/h3-6H,1-2H3
InChIKeyQNCOHQQXYKLVID-UHFFFAOYSA-N
MW437.25 g/mol
LogP2.17
Rot. Bonds2

About 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile

4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile (PubChem CID 176622319) has the molecular formula C16H10BrFN4O3S and a molecular weight of 437.25 g/mol. Its IUPAC name is 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile
PubChem CID176622319
Molecular FormulaC16H10BrFN4O3S
Molecular Weight437.25 g/mol
Exact Mass435.96
IUPAC Name4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile
SMILESCn1c(=O)c(Br)cc2c(-c3ccc(C#N)c(F)c3)nc(S(C)(=O)=O)nc21
InChIInChI=1S/C16H10BrFN4O3S/c1-22-14-10(6-11(17)15(22)23)13(20-16(21-14)26(2,24)25)8-3-4-9(7-19)12(18)5-8/h3-6H,1-2H3
InChIKeyQNCOHQQXYKLVID-UHFFFAOYSA-N
XLogP2.17
TPSA105.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-bromo-2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 118142117
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 140869129
4-(3-bromo-4-methyl-5-nitro-6-piperidin-1-yl-2-pyridinyl)-2-fluorobenzonitrile
CID 175978784
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
2-fluoro-4-[5-(4-methoxyphenyl)-1-methyl-2-[3-(methylamino)propylamino]-6-oxopyrimidin-4-yl]benzonitrile
CID 118489728
4-[2-[3-(dimethylamino)propoxy]-5-(4-methoxyphenyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118489731
2-fluoro-4-[5-(1-iminobut-2-en-2-yl)-2-methyl-6-oxo-1H-pyrimidin-4-yl]benzonitrile
CID 137155005
4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
CID 130286778
5-(5-amino-1,2-dimethylimidazol-4-yl)-2-fluorobenzonitrile
CID 107936587
7-(4-chlorophenyl)-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 2456140
N-[2-(4-cyano-3-fluorophenyl)phenyl]-4-methoxybenzenesulfonamide
CID 122184518
4-[1,5-dimethyl-2-(2-methylindazol-5-yl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 166907779

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile (CID 176622319) is 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile is Cn1c(=O)c(Br)cc2c(-c3ccc(C#N)c(F)c3)nc(S(C)(=O)=O)nc21.
What is the InChIKey of 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile?
The InChIKey is QNCOHQQXYKLVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4O3S/c1-22-14-10(6-11(17)15(22)23)13(20-16(21-14)26(2,24)25)8-3-4-9(7-19)12(18)5-8/h3-6H,1-2H3.
What are the key properties of 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile?
4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile has a molecular weight of 437.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-4-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 176622319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).