[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate

C22H27FN6O5S — CID 175016546

IUPAC[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCC[C@@H](OC(N)=O)C2)C3)c(F)c1
InChIInChI=1S/C22H27FN6O5S/c1-35(32,33)15-4-5-18(17(23)9-15)28-21-16-10-25-13(7-19(16)26-12-27-21)8-20(30)29-6-2-3-14(11-29)34-22(24)31/h4-5,9,12-14,25H,2-3,6-8,10-11H2,1H3,(H2,24,31)(H,26,27,28)/t13?,14-/m1/s1
InChIKeyVDBFVFVZYYRPDL-ARLHGKGLSA-N
MW506.56 g/mol
LogP1.25
Rot. Bonds6

About [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate

[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate (PubChem CID 175016546) has the molecular formula C22H27FN6O5S and a molecular weight of 506.56 g/mol. Its IUPAC name is [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate
PubChem CID175016546
Molecular FormulaC22H27FN6O5S
Molecular Weight506.56 g/mol
Exact Mass506.17
IUPAC Name[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate
SMILESCS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCC[C@@H](OC(N)=O)C2)C3)c(F)c1
InChIInChI=1S/C22H27FN6O5S/c1-35(32,33)15-4-5-18(17(23)9-15)28-21-16-10-25-13(7-19(16)26-12-27-21)8-20(30)29-6-2-3-14(11-29)34-22(24)31/h4-5,9,12-14,25H,2-3,6-8,10-11H2,1H3,(H2,24,31)(H,26,27,28)/t13?,14-/m1/s1
InChIKeyVDBFVFVZYYRPDL-ARLHGKGLSA-N
XLogP1.25
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate with MolForge

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Related Compounds

[4-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperazin-1-yl]carbamic acid
CID 175018015
cyclobutyl 4-[[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]methylamino]methyl]piperidine-1-carboxylate
CID 142780559
(4,4-difluorocyclohexyl) 4-[4-(2-fluoro-4-methylsulfonylanilino)furo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592503
tert-butyl 4-[[6-(2-fluoro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 11698394
(1-methylcyclobutyl) 8-[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxymethyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58414696
tert-butyl 3-[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]oxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414520
[4-[[[6-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrimidin-4-yl]-propan-2-ylamino]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174532243
N-(2-fluoro-4-methylsulfonylphenyl)-7-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]furo[3,2-d]pyrimidin-4-amine
CID 56592155
tert-butyl 4-[[4-(2-fluoro-4-methylsulfonylanilino)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 68980427
7-(1-cyclohexylsulfonylpiperidin-4-yl)-N-(2-fluoro-4-methylsulfonylphenyl)furo[3,2-d]pyrimidin-4-amine
CID 56592072
4-[[2-(2-fluoro-4-methylsulfonylanilino)-4-pyridinyl]oxy]piperidine-1-carboxylic acid
CID 141132562
N-(2-fluoro-4-methylsulfonylphenyl)-5-methyl-6-propan-2-ylpyrimidin-4-amine
CID 58061798

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate (CID 175016546) is [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate is CS(=O)(=O)c1ccc(Nc2ncnc3c2CNC(CC(=O)N2CCC[C@@H](OC(N)=O)C2)C3)c(F)c1.
What is the InChIKey of [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate?
The InChIKey is VDBFVFVZYYRPDL-ARLHGKGLSA-N. The full InChI is InChI=1S/C22H27FN6O5S/c1-35(32,33)15-4-5-18(17(23)9-15)28-21-16-10-25-13(7-19(16)26-12-27-21)8-20(30)29-6-2-3-14(11-29)34-22(24)31/h4-5,9,12-14,25H,2-3,6-8,10-11H2,1H3,(H2,24,31)(H,26,27,28)/t13?,14-/m1/s1.
What are the key properties of [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate?
[(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate has a molecular weight of 506.56 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-[4-(2-fluoro-4-methylsulfonylanilino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-7-yl]acetyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175016546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).