(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C22H28N6O3S — CID 137498304

IUPAC(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2CCCN(S(C)(=O)=O)C2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H28N6O3S/c1-15-14-31-11-10-28(15)20-12-19(16-4-3-9-27(13-16)32(2,29)30)25-22(26-20)18-6-8-24-21-17(18)5-7-23-21/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,23,24)/t15-,16?/m1/s1
InChIKeyIEZDVYOLWVMSLW-AAFJCEBUSA-N
MW456.57 g/mol
LogP2.38
Rot. Bonds4

About (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 137498304) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
PubChem CID137498304
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2CCCN(S(C)(=O)=O)C2)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C22H28N6O3S/c1-15-14-31-11-10-28(15)20-12-19(16-4-3-9-27(13-16)32(2,29)30)25-22(26-20)18-6-8-24-21-17(18)5-7-23-21/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,23,24)/t15-,16?/m1/s1
InChIKeyIEZDVYOLWVMSLW-AAFJCEBUSA-N
XLogP2.38
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 137498304) is (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is C[C@@H]1COCCN1c1cc(C2CCCN(S(C)(=O)=O)C2)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
The InChIKey is IEZDVYOLWVMSLW-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-15-14-31-11-10-28(15)20-12-19(16-4-3-9-27(13-16)32(2,29)30)25-22(26-20)18-6-8-24-21-17(18)5-7-23-21/h5-8,12,15-16H,3-4,9-11,13-14H2,1-2H3,(H,23,24)/t15-,16?/m1/s1.
What are the key properties of (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 456.57 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[6-(1-methylsulfonylpiperidin-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 137498304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).