2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile

C22H26N6O2S — CID 175565507

IUPAC2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile
SMILESCc1cc(-c2nsc3c(C(C)(C)C#N)cc(N4CCOC[C@H]4C)nc23)n(C2CCO2)n1
InChIInChI=1S/C22H26N6O2S/c1-13-9-16(28(25-13)18-5-7-30-18)19-20-21(31-26-19)15(22(3,4)12-23)10-17(24-20)27-6-8-29-11-14(27)2/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18?/m1/s1
InChIKeyGINXXQHUHVBCLO-IKJXHCRLSA-N
MW438.56 g/mol
LogP3.81
Rot. Bonds4

About 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile

2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile (PubChem CID 175565507) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile
PubChem CID175565507
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile
SMILESCc1cc(-c2nsc3c(C(C)(C)C#N)cc(N4CCOC[C@H]4C)nc23)n(C2CCO2)n1
InChIInChI=1S/C22H26N6O2S/c1-13-9-16(28(25-13)18-5-7-30-18)19-20-21(31-26-19)15(22(3,4)12-23)10-17(24-20)27-6-8-29-11-14(27)2/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18?/m1/s1
InChIKeyGINXXQHUHVBCLO-IKJXHCRLSA-N
XLogP3.81
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile (CID 175565507) is 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile is Cc1cc(-c2nsc3c(C(C)(C)C#N)cc(N4CCOC[C@H]4C)nc23)n(C2CCO2)n1.
What is the InChIKey of 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile?
The InChIKey is GINXXQHUHVBCLO-IKJXHCRLSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-13-9-16(28(25-13)18-5-7-30-18)19-20-21(31-26-19)15(22(3,4)12-23)10-17(24-20)27-6-8-29-11-14(27)2/h9-10,14,18H,5-8,11H2,1-4H3/t14-,18?/m1/s1.
What are the key properties of 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile?
2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile has a molecular weight of 438.56 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[5-[(3R)-3-methylmorpholin-4-yl]-3-[5-methyl-2-(oxetan-2-yl)pyrazol-3-yl]-[1,2]thiazolo[4,5-b]pyridin-7-yl]propanenitrile is sourced from PubChem (CID 175565507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).