4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H23F2N5O4S — CID 146215493

IUPAC4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ncc(CS(C)(=O)=O)cc2OC(F)F)nc(N)n1
InChIInChI=1S/C18H23F2N5O4S/c1-11-6-15(24-18(21)23-11)25-4-3-5-28-9-13(25)16-14(29-17(19)20)7-12(8-22-16)10-30(2,26)27/h6-8,13,17H,3-5,9-10H2,1-2H3,(H2,21,23,24)
InChIKeyRTSZYPSJKBCDLR-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.88
Rot. Bonds6

About 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146215493) has the molecular formula C18H23F2N5O4S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146215493
Molecular FormulaC18H23F2N5O4S
Molecular Weight443.48 g/mol
Exact Mass443.14
IUPAC Name4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCc1cc(N2CCCOCC2c2ncc(CS(C)(=O)=O)cc2OC(F)F)nc(N)n1
InChIInChI=1S/C18H23F2N5O4S/c1-11-6-15(24-18(21)23-11)25-4-3-5-28-9-13(25)16-14(29-17(19)20)7-12(8-22-16)10-30(2,26)27/h6-8,13,17H,3-5,9-10H2,1-2H3,(H2,21,23,24)
InChIKeyRTSZYPSJKBCDLR-UHFFFAOYSA-N
XLogP1.88
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146215493) is 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is Cc1cc(N2CCCOCC2c2ncc(CS(C)(=O)=O)cc2OC(F)F)nc(N)n1.
What is the InChIKey of 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is RTSZYPSJKBCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O4S/c1-11-6-15(24-18(21)23-11)25-4-3-5-28-9-13(25)16-14(29-17(19)20)7-12(8-22-16)10-30(2,26)27/h6-8,13,17H,3-5,9-10H2,1-2H3,(H2,21,23,24).
What are the key properties of 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 443.48 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(difluoromethoxy)-5-(methylsulfonylmethyl)-2-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146215493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).