N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

C25H33FN6O3S — CID 16666186

IUPACN-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCCN(CC)CCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C25H33FN6O3S/c1-4-31(5-2)12-15-36(33,34)21-8-6-19(7-9-21)29-25-28-16-22(26)24(30-25)23-17-27-18(3)32(23)20-10-13-35-14-11-20/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,28,29,30)
InChIKeyOYSBMKXMCJROAE-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.00
Rot. Bonds10

About N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 16666186) has the molecular formula C25H33FN6O3S and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID16666186
Molecular FormulaC25H33FN6O3S
Molecular Weight516.64 g/mol
Exact Mass516.23
IUPAC NameN-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCCN(CC)CCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1
InChIInChI=1S/C25H33FN6O3S/c1-4-31(5-2)12-15-36(33,34)21-8-6-19(7-9-21)29-25-28-16-22(26)24(30-25)23-17-27-18(3)32(23)20-10-13-35-14-11-20/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,28,29,30)
InChIKeyOYSBMKXMCJROAE-UHFFFAOYSA-N
XLogP4.00
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 16666186) is N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is CCN(CC)CCS(=O)(=O)c1ccc(Nc2ncc(F)c(-c3cnc(C)n3C3CCOCC3)n2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is OYSBMKXMCJROAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6O3S/c1-4-31(5-2)12-15-36(33,34)21-8-6-19(7-9-21)29-25-28-16-22(26)24(30-25)23-17-27-18(3)32(23)20-10-13-35-14-11-20/h6-9,16-17,20H,4-5,10-15H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 516.64 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethylsulfonyl]phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 16666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).