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

C20H20N4O3S2 — CID 177380512

IUPAC(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3sccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H20N4O3S2/c1-13-12-27-10-9-23(13)19-16-6-8-24(29(2,25)26)20(16)22-18(21-19)15-4-3-5-17-14(15)7-11-28-17/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyVWAMTLHMVVLQPN-CYBMUJFWSA-N
MW428.54 g/mol
LogP3.35
Rot. Bonds3

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

(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 177380512) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID177380512
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@@H]1COCCN1c1nc(-c2cccc3sccc23)nc2c1ccn2S(C)(=O)=O
InChIInChI=1S/C20H20N4O3S2/c1-13-12-27-10-9-23(13)19-16-6-8-24(29(2,25)26)20(16)22-18(21-19)15-4-3-5-17-14(15)7-11-28-17/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1
InChIKeyVWAMTLHMVVLQPN-CYBMUJFWSA-N
XLogP3.35
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine (CID 177380512) is (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is C[C@@H]1COCCN1c1nc(-c2cccc3sccc23)nc2c1ccn2S(C)(=O)=O.
What is the InChIKey of (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is VWAMTLHMVVLQPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-13-12-27-10-9-23(13)19-16-6-8-24(29(2,25)26)20(16)22-18(21-19)15-4-3-5-17-14(15)7-11-28-17/h3-8,11,13H,9-10,12H2,1-2H3/t13-/m1/s1.
What are the key properties of (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine?
(3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 428.54 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(1-benzothiophen-4-yl)-7-methylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 177380512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).