(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

C20H21N5O3S — CID 168874323

IUPAC(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H21N5O3S/c1-13-12-28-11-10-24(13)19-16-7-9-25(29(2,26)27)20(16)23-18(22-19)15-4-3-5-17-14(15)6-8-21-17/h3-9,13,21H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyUTWDLQNUMKSECR-CYBMUJFWSA-N
MW411.49 g/mol
LogP2.61
Rot. Bonds3

About (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine

(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 168874323) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID168874323
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H21N5O3S/c1-13-12-28-11-10-24(13)19-16-7-9-25(29(2,26)27)20(16)23-18(22-19)15-4-3-5-17-14(15)6-8-21-17/h3-9,13,21H,10-12H2,1-2H3/t13-/m1/s1
InChIKeyUTWDLQNUMKSECR-CYBMUJFWSA-N
XLogP2.61
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 168874323) is (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(C)(=O)=O.
What is the InChIKey of (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is UTWDLQNUMKSECR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-13-12-28-11-10-24(13)19-16-7-9-25(29(2,26)27)20(16)23-18(22-19)15-4-3-5-17-14(15)6-8-21-17/h3-9,13,21H,10-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 411.49 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 168874323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).