[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

C18H21FN6O2S — CID 137417668

IUPAC[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(F)cc3[nH]ncc23)n1
InChIInChI=1S/C18H21FN6O2S/c1-11-10-27-5-4-25(11)17-8-16(24-28(2,3)26)21-18(22-17)13-6-12(19)7-15-14(13)9-20-23-15/h6-9,11H,4-5,10H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyFNMMGZGFPOFBSA-LLVKDONJSA-N
MW404.47 g/mol
LogP2.74
Rot. Bonds3

About [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane

[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137417668) has the molecular formula C18H21FN6O2S and a molecular weight of 404.47 g/mol. Its IUPAC name is [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137417668
Molecular FormulaC18H21FN6O2S
Molecular Weight404.47 g/mol
Exact Mass404.14
IUPAC Name[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
SMILESC[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(F)cc3[nH]ncc23)n1
InChIInChI=1S/C18H21FN6O2S/c1-11-10-27-5-4-25(11)17-8-16(24-28(2,3)26)21-18(22-17)13-6-12(19)7-15-14(13)9-20-23-15/h6-9,11H,4-5,10H2,1-3H3,(H,20,23)/t11-/m1/s1
InChIKeyFNMMGZGFPOFBSA-LLVKDONJSA-N
XLogP2.74
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137417668) is [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is C[C@@H]1COCCN1c1cc(N=S(C)(C)=O)nc(-c2cc(F)cc3[nH]ncc23)n1.
What is the InChIKey of [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is FNMMGZGFPOFBSA-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21FN6O2S/c1-11-10-27-5-4-25(11)17-8-16(24-28(2,3)26)21-18(22-17)13-6-12(19)7-15-14(13)9-20-23-15/h6-9,11H,4-5,10H2,1-3H3,(H,20,23)/t11-/m1/s1.
What are the key properties of [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 404.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-fluoro-1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).