4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid

C26H32N8O5S — CID 175464634

IUPAC4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2cc3cnc(NCCC4CCN(C(=O)O)CC4)nc3n(C)c2=O)c1C#N
InChIInChI=1S/C26H32N8O5S/c1-4-32(2)40(38,39)31-22-7-5-6-19(21(22)15-27)20-14-18-16-29-25(30-23(18)33(3)24(20)35)28-11-8-17-9-12-34(13-10-17)26(36)37/h5-7,14,16-17,31H,4,8-13H2,1-3H3,(H,36,37)(H,28,29,30)
InChIKeyUAHLOOWEZFWAKZ-UHFFFAOYSA-N
MW568.66 g/mol
LogP2.67
Rot. Bonds9

About 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid

4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid (PubChem CID 175464634) has the molecular formula C26H32N8O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
PubChem CID175464634
Molecular FormulaC26H32N8O5S
Molecular Weight568.66 g/mol
Exact Mass568.22
IUPAC Name4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid
SMILESCCN(C)S(=O)(=O)Nc1cccc(-c2cc3cnc(NCCC4CCN(C(=O)O)CC4)nc3n(C)c2=O)c1C#N
InChIInChI=1S/C26H32N8O5S/c1-4-32(2)40(38,39)31-22-7-5-6-19(21(22)15-27)20-14-18-16-29-25(30-23(18)33(3)24(20)35)28-11-8-17-9-12-34(13-10-17)26(36)37/h5-7,14,16-17,31H,4,8-13H2,1-3H3,(H,36,37)(H,28,29,30)
InChIKeyUAHLOOWEZFWAKZ-UHFFFAOYSA-N
XLogP2.67
TPSA173.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.66
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[3-[[6-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylacetamide
CID 164529607
tert-butyl 4-[2-[[6-[3-(cyclopentylsulfonylamino)-2,6-difluorophenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 164529624
tert-butyl 4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 164529646
N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291172
3-chloro-4-[8-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-7-oxopyrido[2,3-d]pyrimidin-6-yl]-N-propan-2-ylbenzenesulfonamide
CID 86281073
N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291191
8-ethyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]-6-(6-methylsulfonyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-7-one
CID 86290317
tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate
CID 164529626
tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
CID 169291173
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
2-[(4-aminocyclohexyl)methylamino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 142118156
N-[2,4-difluoro-3-[2-(3-hydroxypropylamino)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]propane-1-sulfonamide
CID 56955962

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid (CID 175464634) is 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid is CCN(C)S(=O)(=O)Nc1cccc(-c2cc3cnc(NCCC4CCN(C(=O)O)CC4)nc3n(C)c2=O)c1C#N.
What is the InChIKey of 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
The InChIKey is UAHLOOWEZFWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O5S/c1-4-32(2)40(38,39)31-22-7-5-6-19(21(22)15-27)20-14-18-16-29-25(30-23(18)33(3)24(20)35)28-11-8-17-9-12-34(13-10-17)26(36)37/h5-7,14,16-17,31H,4,8-13H2,1-3H3,(H,36,37)(H,28,29,30).
What are the key properties of 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid?
4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid has a molecular weight of 568.66 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175464634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).