N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine

C17H19F2N5O2S2 — CID 143423410

IUPACN-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine
SMILESFc1cccc(CSc2nc(NSN3CCC3)cc(O[C@H]3CNOC3)n2)c1F
InChIInChI=1S/C17H19F2N5O2S2/c18-13-4-1-3-11(16(13)19)10-27-17-21-14(23-28-24-5-2-6-24)7-15(22-17)26-12-8-20-25-9-12/h1,3-4,7,12,20H,2,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1
InChIKeyWJCXFLUTJVGIHR-LBPRGKRZSA-N
MW427.50 g/mol
LogP3.01
Rot. Bonds8

About N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine

N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine (PubChem CID 143423410) has the molecular formula C17H19F2N5O2S2 and a molecular weight of 427.50 g/mol. Its IUPAC name is N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine
PubChem CID143423410
Molecular FormulaC17H19F2N5O2S2
Molecular Weight427.50 g/mol
Exact Mass427.09
IUPAC NameN-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine
SMILESFc1cccc(CSc2nc(NSN3CCC3)cc(O[C@H]3CNOC3)n2)c1F
InChIInChI=1S/C17H19F2N5O2S2/c18-13-4-1-3-11(16(13)19)10-27-17-21-14(23-28-24-5-2-6-24)7-15(22-17)26-12-8-20-25-9-12/h1,3-4,7,12,20H,2,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1
InChIKeyWJCXFLUTJVGIHR-LBPRGKRZSA-N
XLogP3.01
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine?
The IUPAC name of N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine (CID 143423410) is N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine.
What is the SMILES notation for N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine?
The canonical SMILES for N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine is Fc1cccc(CSc2nc(NSN3CCC3)cc(O[C@H]3CNOC3)n2)c1F.
What is the InChIKey of N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine?
The InChIKey is WJCXFLUTJVGIHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F2N5O2S2/c18-13-4-1-3-11(16(13)19)10-27-17-21-14(23-28-24-5-2-6-24)7-15(22-17)26-12-8-20-25-9-12/h1,3-4,7,12,20H,2,5-6,8-10H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine?
N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine has a molecular weight of 427.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-1-ylsulfanyl)-2-[(2,3-difluorophenyl)methylsulfanyl]-6-[[(4S)-1,2-oxazolidin-4-yl]oxy]pyrimidin-4-amine is sourced from PubChem (CID 143423410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).