(E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

C23H33N5O2 — CID 177243201

About (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 177243201) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• PubChem CID: 177243201
• Molecular Formula: C23H33N5O2
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.26
• IUPAC Name: (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
• SMILES: C[C@@H]1[C@H](Nc2ccnc3[nH]cc(C4CCOCC4)c23)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C23H33N5O2/c1-16-19(7-12-28(16)21(29)5-4-11-27(2)3)26-20-6-10-24-23-22(20)18(15-25-23)17-8-13-30-14-9-17/h4-6,10,15-17,19H,7-9,11-14H2,1-3H3,(H2,24,25,26)/b5-4+/t16-,19-/m1/s1
• InChIKey: KYYDLQAZDVUOSO-CHYGHELMSA-N
• XLogP: 2.98
• TPSA: 73.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one (CID 177243201) is (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is C[C@@H]1[C@H](Nc2ccnc3[nH]cc(C4CCOCC4)c23)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

The InChIKey is KYYDLQAZDVUOSO-CHYGHELMSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-16-19(7-12-28(16)21(29)5-4-11-27(2)3)26-20-6-10-24-23-22(20)18(15-25-23)17-8-13-30-14-9-17/h4-6,10,15-17,19H,7-9,11-14H2,1-3H3,(H2,24,25,26)/b5-4+/t16-,19-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 411.55 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(2R,3R)-2-methyl-3-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 177243201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).