2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid

C17H20BrN3O3S — CID 175191103

IUPAC2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid
SMILESCSc1ncc2c(C)c(Br)c(=O)n([C@H]3CCC[C@@]3(C)CC(=O)O)c2n1
InChIInChI=1S/C17H20BrN3O3S/c1-9-10-8-19-16(25-3)20-14(10)21(15(24)13(9)18)11-5-4-6-17(11,2)7-12(22)23/h8,11H,4-7H2,1-3H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyLMWDCGJABNLKPV-GTNSWQLSSA-N
MW426.34 g/mol
LogP3.79
Rot. Bonds4

About 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid

2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid (PubChem CID 175191103) has the molecular formula C17H20BrN3O3S and a molecular weight of 426.34 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid
PubChem CID175191103
Molecular FormulaC17H20BrN3O3S
Molecular Weight426.34 g/mol
Exact Mass425.04
IUPAC Name2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid
SMILESCSc1ncc2c(C)c(Br)c(=O)n([C@H]3CCC[C@@]3(C)CC(=O)O)c2n1
InChIInChI=1S/C17H20BrN3O3S/c1-9-10-8-19-16(25-3)20-14(10)21(15(24)13(9)18)11-5-4-6-17(11,2)7-12(22)23/h8,11H,4-7H2,1-3H3,(H,22,23)/t11-,17-/m0/s1
InChIKeyLMWDCGJABNLKPV-GTNSWQLSSA-N
XLogP3.79
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 166640289
6-bromo-8-[3-[tert-butyl(diphenyl)silyl]oxycyclobutyl]-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 155629320
8-cyclopentyl-6-iodo-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 11395497
6-acetyl-8-(3-hydroxycyclobutyl)-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 155210559
tert-butyl 4-(6-acetyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)piperidine-1-carboxylate
CID 155219799
6-acetyl-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253136
6-bromo-8-cyclopentyl-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-5-methyl-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one;8-cyclopentyl-5-methyl-2-methylsulfinyl-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;8-cyclopentyl-5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile;1-methylsulfonylpiperidin-4-amine
CID 167625830
tert-butyl 4-[[6-[(6-bromo-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 174780321
(8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)methyl acetate
CID 11348177
4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde;8-cyclopentyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-5-carbonitrile;2-isocyanoacetic acid
CID 157142817
8-(2-ethylbutyl)-5-hydroxy-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one
CID 90989015
[2-methylsulfanyl-7-oxo-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-5-yl] trifluoromethanesulfonate
CID 171547235

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid (CID 175191103) is 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid is CSc1ncc2c(C)c(Br)c(=O)n([C@H]3CCC[C@@]3(C)CC(=O)O)c2n1.
What is the InChIKey of 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid?
The InChIKey is LMWDCGJABNLKPV-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H20BrN3O3S/c1-9-10-8-19-16(25-3)20-14(10)21(15(24)13(9)18)11-5-4-6-17(11,2)7-12(22)23/h8,11H,4-7H2,1-3H3,(H,22,23)/t11-,17-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid?
2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid has a molecular weight of 426.34 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(6-bromo-5-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)-1-methylcyclopentyl]acetic acid is sourced from PubChem (CID 175191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).