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

C26H25N5O3S — CID 177380508

IUPAC(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc32)cc1
InChIInChI=1S/C26H25N5O3S/c1-17-6-8-19(9-7-17)35(32,33)31-13-11-22-25(30-14-15-34-16-18(30)2)28-24(29-26(22)31)21-4-3-5-23-20(21)10-12-27-23/h3-13,18,27H,14-16H2,1-2H3/t18-/m1/s1
InChIKeyYKKRBDGCEYUDRG-GOSISDBHSA-N
MW487.59 g/mol
LogP4.35
Rot. Bonds4

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

(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 177380508) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID177380508
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc32)cc1
InChIInChI=1S/C26H25N5O3S/c1-17-6-8-19(9-7-17)35(32,33)31-13-11-22-25(30-14-15-34-16-18(30)2)28-24(29-26(22)31)21-4-3-5-23-20(21)10-12-27-23/h3-13,18,27H,14-16H2,1-2H3/t18-/m1/s1
InChIKeyYKKRBDGCEYUDRG-GOSISDBHSA-N
XLogP4.35
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.35
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-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 177380508) is (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(N4CCOC[C@H]4C)nc(-c4cccc5[nH]ccc45)nc32)cc1.
What is the InChIKey of (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is YKKRBDGCEYUDRG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-17-6-8-19(9-7-17)35(32,33)31-13-11-22-25(30-14-15-34-16-18(30)2)28-24(29-26(22)31)21-4-3-5-23-20(21)10-12-27-23/h3-13,18,27H,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of (3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(1H-indol-4-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 487.59 g/mol, XLogP of 4.35, 4 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-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 177380508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).