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

C25H23N5O3S — CID 177380507

IUPAC(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-17-16-33-15-14-29(17)24-21-11-13-30(34(31,32)18-6-3-2-4-7-18)25(21)28-23(27-24)20-8-5-9-22-19(20)10-12-26-22/h2-13,17,26H,14-16H2,1H3/t17-/m1/s1
InChIKeyUXFJXGAOBSJSCC-QGZVFWFLSA-N
MW473.56 g/mol
LogP4.04
Rot. Bonds4

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

(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 177380507) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID177380507
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-17-16-33-15-14-29(17)24-21-11-13-30(34(31,32)18-6-3-2-4-7-18)25(21)28-23(27-24)20-8-5-9-22-19(20)10-12-26-22/h2-13,17,26H,14-16H2,1H3/t17-/m1/s1
InChIKeyUXFJXGAOBSJSCC-QGZVFWFLSA-N
XLogP4.04
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 177380507) is (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is UXFJXGAOBSJSCC-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-17-16-33-15-14-29(17)24-21-11-13-30(34(31,32)18-6-3-2-4-7-18)25(21)28-23(27-24)20-8-5-9-22-19(20)10-12-26-22/h2-13,17,26H,14-16H2,1H3/t17-/m1/s1.
What are the key properties of (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 473.56 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[7-(benzenesulfonyl)-2-(1H-indol-4-yl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 177380507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).