(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

C22H27N5O3S — CID 170343302

IUPAC(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(S(C)(=O)=O)C2(C)C
InChIInChI=1S/C22H27N5O3S/c1-14-13-30-11-10-26(14)21-17-12-27(31(4,28)29)22(2,3)19(17)24-20(25-21)16-6-5-7-18-15(16)8-9-23-18/h5-9,14,23H,10-13H2,1-4H3/t14-/m1/s1
InChIKeyIMMXEBPMNUOFLR-CQSZACIVSA-N
MW441.56 g/mol
LogP2.86
Rot. Bonds3

About (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 170343302) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID170343302
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(S(C)(=O)=O)C2(C)C
InChIInChI=1S/C22H27N5O3S/c1-14-13-30-11-10-26(14)21-17-12-27(31(4,28)29)22(2,3)19(17)24-20(25-21)16-6-5-7-18-15(16)8-9-23-18/h5-9,14,23H,10-13H2,1-4H3/t14-/m1/s1
InChIKeyIMMXEBPMNUOFLR-CQSZACIVSA-N
XLogP2.86
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Related Compounds

(3R)-4-[6-(1H-indol-4-yl)-1-(1-methylsulfonylethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269527
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
[7,7-dimethyl-4-(3-methylmorpholin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-pyrrolo[3,4-d]pyrimidin-6-yl]-(3-methylsulfonylphenyl)methanone
CID 175497144
(3R)-4-[5-(1H-indol-4-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-3-methylmorpholine
CID 167270367
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
(3R)-4-[6-(1H-indol-4-yl)-1,3-dimethylpyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269705
4-(1H-indol-4-yl)-6-(4-methylsulfonylpiperidin-4-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene
CID 123793595
4-[2-(1H-indol-4-yl)-6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]-3-methylmorpholine
CID 75184871
4-(1H-indol-4-yl)-6-(4-methylsulfonyloxan-4-yl)-8,13-dioxa-1,3,5-triazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 123576276
(3R)-4-[6-(3,5-dimethyl-1,2,4-triazol-4-yl)-2-(1H-indol-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 139406154
6,8-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-8-methylsulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydropyrano[3,2-d]pyrimidine
CID 150060107
(6R)-6-imino-7,7-dimethyl-4-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5H-thieno[3,4-d]pyrimidine 6-oxide
CID 166663927

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine (CID 170343302) is (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(S(C)(=O)=O)C2(C)C.
What is the InChIKey of (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is IMMXEBPMNUOFLR-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14-13-30-11-10-26(14)21-17-12-27(31(4,28)29)22(2,3)19(17)24-20(25-21)16-6-5-7-18-15(16)8-9-23-18/h5-9,14,23H,10-13H2,1-4H3/t14-/m1/s1.
What are the key properties of (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 441.56 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(1H-indol-4-yl)-7,7-dimethyl-6-methylsulfonyl-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 170343302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).