2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

C26H23F5N6O4S2 — CID 122635383

IUPAC2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)cc(F)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H23F5N6O4S2/c1-13-9-20(36-35-13)32-24-23(40-2)25(37-5-7-41-8-6-37)34-26(33-24)42-19-4-3-14(10-16(19)27)43(38,39)12-15-21(30)17(28)11-18(29)22(15)31/h3-4,9-11H,5-8,12H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyTXLNNOAJROWLII-UHFFFAOYSA-N
MW642.63 g/mol
LogP4.92
Rot. Bonds9

About 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine

2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (PubChem CID 122635383) has the molecular formula C26H23F5N6O4S2 and a molecular weight of 642.63 g/mol. Its IUPAC name is 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
PubChem CID122635383
Molecular FormulaC26H23F5N6O4S2
Molecular Weight642.63 g/mol
Exact Mass642.11
IUPAC Name2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)cc(F)c3F)cc2F)nc1N1CCOCC1
InChIInChI=1S/C26H23F5N6O4S2/c1-13-9-20(36-35-13)32-24-23(40-2)25(37-5-7-41-8-6-37)34-26(33-24)42-19-4-3-14(10-16(19)27)43(38,39)12-15-21(30)17(28)11-18(29)22(15)31/h3-4,9-11H,5-8,12H2,1-2H3,(H2,32,33,34,35,36)
InChIKeyTXLNNOAJROWLII-UHFFFAOYSA-N
XLogP4.92
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.63
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine (CID 122635383) is 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3c(F)c(F)cc(F)c3F)cc2F)nc1N1CCOCC1.
What is the InChIKey of 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is TXLNNOAJROWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O4S2/c1-13-9-20(36-35-13)32-24-23(40-2)25(37-5-7-41-8-6-37)34-26(33-24)42-19-4-3-14(10-16(19)27)43(38,39)12-15-21(30)17(28)11-18(29)22(15)31/h3-4,9-11H,5-8,12H2,1-2H3,(H2,32,33,34,35,36).
What are the key properties of 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine?
2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 642.63 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[(2,3,5,6-tetrafluorophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 122635383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).