(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine

C21H23N5O3S — CID 168947722

IUPAC(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine
SMILESCc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1
InChIInChI=1S/C21H23N5O3S/c1-13-10-17(15-4-6-22-18(15)11-13)19-23-20(25-8-9-29-12-14(25)2)16-5-7-26(21(16)24-19)30(3,27)28/h4-7,10-11,14,22H,8-9,12H2,1-3H3/t14-/m1/s1
InChIKeyXKFALBVNCREIJB-CQSZACIVSA-N
MW425.51 g/mol
LogP2.92
Rot. Bonds3

About (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine (PubChem CID 168947722) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine
PubChem CID168947722
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine
SMILESCc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1
InChIInChI=1S/C21H23N5O3S/c1-13-10-17(15-4-6-22-18(15)11-13)19-23-20(25-8-9-29-12-14(25)2)16-5-7-26(21(16)24-19)30(3,27)28/h4-7,10-11,14,22H,8-9,12H2,1-3H3/t14-/m1/s1
InChIKeyXKFALBVNCREIJB-CQSZACIVSA-N
XLogP2.92
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.92
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-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine (CID 168947722) is (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine is Cc1cc(-c2nc(N3CCOC[C@H]3C)c3ccn(S(C)(=O)=O)c3n2)c2cc[nH]c2c1.
What is the InChIKey of (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
The InChIKey is XKFALBVNCREIJB-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-13-10-17(15-4-6-22-18(15)11-13)19-23-20(25-8-9-29-12-14(25)2)16-5-7-26(21(16)24-19)30(3,27)28/h4-7,10-11,14,22H,8-9,12H2,1-3H3/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine?
(3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 425.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[2-(6-methyl-1H-indol-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 168947722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).