N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

C22H25FN6O3S — CID 16666264

IUPACN-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC4)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C22H25FN6O3S/c1-15-24-14-20(29(15)17-7-11-32-12-8-17)21-19(23)13-25-22(27-21)26-16-3-5-18(6-4-16)33(30,31)28-9-2-10-28/h3-6,13-14,17H,2,7-12H2,1H3,(H,25,26,27)
InChIKeyVMMFFIVOFLAJKC-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.28
Rot. Bonds6

About N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine

N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (PubChem CID 16666264) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
PubChem CID16666264
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC NameN-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
SMILESCc1ncc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC4)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C22H25FN6O3S/c1-15-24-14-20(29(15)17-7-11-32-12-8-17)21-19(23)13-25-22(27-21)26-16-3-5-18(6-4-16)33(30,31)28-9-2-10-28/h3-6,13-14,17H,2,7-12H2,1H3,(H,25,26,27)
InChIKeyVMMFFIVOFLAJKC-UHFFFAOYSA-N
XLogP3.28
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine (CID 16666264) is N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is Cc1ncc(-c2nc(Nc3ccc(S(=O)(=O)N4CCC4)cc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
The InChIKey is VMMFFIVOFLAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-15-24-14-20(29(15)17-7-11-32-12-8-17)21-19(23)13-25-22(27-21)26-16-3-5-18(6-4-16)33(30,31)28-9-2-10-28/h3-6,13-14,17H,2,7-12H2,1H3,(H,25,26,27).
What are the key properties of N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine?
N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine has a molecular weight of 472.55 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-1-ylsulfonyl)phenyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 16666264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).