4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

C21H25FN4O2S — CID 78166632

IUPAC4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCOc1cccnc1Nc1ccc(F)c(C2(C)CC3(CCOCC3)SC(N)=N2)c1
InChIInChI=1S/C21H25FN4O2S/c1-20(13-21(29-19(23)26-20)7-10-28-11-8-21)15-12-14(5-6-16(15)22)25-18-17(27-2)4-3-9-24-18/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyPPTZAPQAZMYOMX-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.19
Rot. Bonds4

About 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine

4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (PubChem CID 78166632) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.

Molecular Properties

Compound Name4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
PubChem CID78166632
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
SMILESCOc1cccnc1Nc1ccc(F)c(C2(C)CC3(CCOCC3)SC(N)=N2)c1
InChIInChI=1S/C21H25FN4O2S/c1-20(13-21(29-19(23)26-20)7-10-28-11-8-21)15-12-14(5-6-16(15)22)25-18-17(27-2)4-3-9-24-18/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyPPTZAPQAZMYOMX-UHFFFAOYSA-N
XLogP4.19
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The IUPAC name of 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine (CID 78166632) is 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine.
What is the SMILES notation for 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The canonical SMILES for 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is COc1cccnc1Nc1ccc(F)c(C2(C)CC3(CCOCC3)SC(N)=N2)c1.
What is the InChIKey of 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
The InChIKey is PPTZAPQAZMYOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-20(13-21(29-19(23)26-20)7-10-28-11-8-21)15-12-14(5-6-16(15)22)25-18-17(27-2)4-3-9-24-18/h3-6,9,12H,7-8,10-11,13H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine?
4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine has a molecular weight of 416.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-4-methyl-9-oxa-1-thia-3-azaspiro[5.5]undec-2-en-2-amine is sourced from PubChem (CID 78166632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).