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

C18H22N6O2S — CID 137417646

IUPAC[2-(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(-c2cccc3[nH]ncc23)n1
InChIInChI=1S/C18H22N6O2S/c1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyHJZAYHGDTZDIEJ-GFCCVEGCSA-N
MW386.48 g/mol
LogP2.60
Rot. Bonds3

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

[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 137417646) has the molecular formula C18H22N6O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
PubChem CID137417646
Molecular FormulaC18H22N6O2S
Molecular Weight386.48 g/mol
Exact Mass386.15
IUPAC Name[2-(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(-c2cccc3[nH]ncc23)n1
InChIInChI=1S/C18H22N6O2S/c1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22)/t12-/m1/s1
InChIKeyHJZAYHGDTZDIEJ-GFCCVEGCSA-N
XLogP2.60
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane (CID 137417646) is [2-(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-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [2-(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(-c2cccc3[nH]ncc23)n1.
What is the InChIKey of [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is HJZAYHGDTZDIEJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22N6O2S/c1-12-11-26-8-7-24(12)17-9-16(23-27(2,3)25)20-18(21-17)13-5-4-6-15-14(13)10-19-22-15/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,19,22)/t12-/m1/s1.
What are the key properties of [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane?
[2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 386.48 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-indazol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).