4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile

C20H25FN6OS — CID 69293515

IUPAC4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile
SMILESCN(C)CCSc1ccc(Nc2ncnc(OC3CCNCC3)c2C#N)c(F)c1
InChIInChI=1S/C20H25FN6OS/c1-27(2)9-10-29-15-3-4-18(17(21)11-15)26-19-16(12-22)20(25-13-24-19)28-14-5-7-23-8-6-14/h3-4,11,13-14,23H,5-10H2,1-2H3,(H,24,25,26)
InChIKeyNRVQKWKJWHGGMF-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.02
Rot. Bonds8

About 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile

4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile (PubChem CID 69293515) has the molecular formula C20H25FN6OS and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile
PubChem CID69293515
Molecular FormulaC20H25FN6OS
Molecular Weight416.53 g/mol
Exact Mass416.18
IUPAC Name4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile
SMILESCN(C)CCSc1ccc(Nc2ncnc(OC3CCNCC3)c2C#N)c(F)c1
InChIInChI=1S/C20H25FN6OS/c1-27(2)9-10-29-15-3-4-18(17(21)11-15)26-19-16(12-22)20(25-13-24-19)28-14-5-7-23-8-6-14/h3-4,11,13-14,23H,5-10H2,1-2H3,(H,24,25,26)
InChIKeyNRVQKWKJWHGGMF-UHFFFAOYSA-N
XLogP3.02
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 4-[5-cyano-6-[4-[3-(dimethylamino)propyl]-2-fluoroanilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 58254524
N-[4-(2-ethoxyethoxy)-2-fluorophenyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine
CID 154229187
propan-2-yl 4-[5-cyano-6-[2-fluoro-4-(propan-2-ylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 59856881
[4-[5-cyano-6-[4-(dimethylamino)-2-fluoroanilino]pyrimidin-4-yl]oxypiperidin-1-yl] propan-2-yl carbonate
CID 68533845
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-piperidin-4-yloxyquinazolin-4-amine;hydrochloride
CID 68906665
N-[6-(2-methoxyethoxy)-2-methyl-3-pyridinyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine
CID 141105746
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-piperidin-4-ylanilino)pyrimidine-5-carbonitrile
CID 122519627
4-[5-ethynyl-6-[2-fluoro-4-(4-methoxy-2-pyridinyl)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 141175584
N-(6-bromo-2-methyl-3-pyridinyl)-5-methoxy-6-piperidin-4-yloxypyrimidin-4-amine
CID 162178686
4-[6-[2-fluoro-4-(2-methoxyethoxy)anilino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 66896012
4-[6-(2-fluoro-4-propoxyanilino)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylic acid
CID 142779490
5-methyl-4,6-di(piperidin-4-yloxy)pyrimidine
CID 58484436

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile (CID 69293515) is 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile is CN(C)CCSc1ccc(Nc2ncnc(OC3CCNCC3)c2C#N)c(F)c1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile?
The InChIKey is NRVQKWKJWHGGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6OS/c1-27(2)9-10-29-15-3-4-18(17(21)11-15)26-19-16(12-22)20(25-13-24-19)28-14-5-7-23-8-6-14/h3-4,11,13-14,23H,5-10H2,1-2H3,(H,24,25,26).
What are the key properties of 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile?
4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethylsulfanyl]-2-fluoroanilino]-6-piperidin-4-yloxypyrimidine-5-carbonitrile is sourced from PubChem (CID 69293515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).