5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

C29H32N6O4S — CID 71143614

IUPAC5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O4S/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32)
InChIKeyDPQJEMVXMSNKTF-UHFFFAOYSA-N
MW560.68 g/mol
LogP3.71
Rot. Bonds8

About 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one

5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (PubChem CID 71143614) has the molecular formula C29H32N6O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
PubChem CID71143614
Molecular FormulaC29H32N6O4S
Molecular Weight560.68 g/mol
Exact Mass560.22
IUPAC Name5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1
InChIInChI=1S/C29H32N6O4S/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32)
InChIKeyDPQJEMVXMSNKTF-UHFFFAOYSA-N
XLogP3.71
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one (CID 71143614) is 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(NCCN6CCOCC6)ccc5C4=O)c3n2)cc1.
What is the InChIKey of 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
The InChIKey is DPQJEMVXMSNKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4S/c1-19(2)40(37,38)23-6-3-20(4-7-23)25-16-31-28-27(33-25)26(17-32-28)35-18-21-15-22(5-8-24(21)29(35)36)30-9-10-34-11-13-39-14-12-34/h3-8,15-17,19,30H,9-14,18H2,1-2H3,(H,31,32).
What are the key properties of 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one?
5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one has a molecular weight of 560.68 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-morpholin-4-ylethylamino)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 71143614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).