(E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one

C20H30N6O2 — CID 118135116

About (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one (PubChem CID 118135116) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 118135116
• Molecular Formula: C20H30N6O2
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24
• IUPAC Name: (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one
• SMILES: COCCc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/CN(C)C)C3)c12
• InChI: InChI=1S/C20H30N6O2/c1-25(2)9-5-7-17(27)26-10-4-6-16(13-26)24-20-18-15(8-11-28-3)12-21-19(18)22-14-23-20/h5,7,12,14,16H,4,6,8-11,13H2,1-3H3,(H2,21,22,23,24)/b7-5+/t16-/m1/s1
• InChIKey: PUUWVHLMSZVGGX-BIENSFFJSA-N
• XLogP: 1.67
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one (CID 118135116) is (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one is COCCc1c[nH]c2ncnc(N[C@@H]3CCCN(C(=O)/C=C/CN(C)C)C3)c12.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one?

The InChIKey is PUUWVHLMSZVGGX-BIENSFFJSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-25(2)9-5-7-17(27)26-10-4-6-16(13-26)24-20-18-15(8-11-28-3)12-21-19(18)22-14-23-20/h5,7,12,14,16H,4,6,8-11,13H2,1-3H3,(H2,21,22,23,24)/b7-5+/t16-/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one has a molecular weight of 386.50 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(3R)-3-[[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118135116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).