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

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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).