(E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile

C25H28N6O4 — CID 166865523

About (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile

(E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile (PubChem CID 166865523) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile
• PubChem CID: 166865523
• Molecular Formula: C25H28N6O4
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.22
• IUPAC Name: (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile
• SMILES: Cc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)cc(NC2CC2)c1/C(C#N)=C\N
• InChI: InChI=1S/C25H28N6O4/c1-15-22(16(13-26)14-27)20(29-17-2-3-17)12-21(28-15)30-19-5-4-18(23-24(19)35-11-10-34-23)25(32)31-6-8-33-9-7-31/h4-5,12-13,17H,2-3,6-11,26H2,1H3,(H2,28,29,30)/b16-13-
• InChIKey: JYVGNOMPGJOFQV-SSZFMOIBSA-N
• XLogP: 2.77
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile?

The IUPAC name of (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile (CID 166865523) is (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile?

The canonical SMILES for (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile is Cc1nc(Nc2ccc(C(=O)N3CCOCC3)c3c2OCCO3)cc(NC2CC2)c1/C(C#N)=C\N.

What is the InChIKey of (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile?

The InChIKey is JYVGNOMPGJOFQV-SSZFMOIBSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-15-22(16(13-26)14-27)20(29-17-2-3-17)12-21(28-15)30-19-5-4-18(23-24(19)35-11-10-34-23)25(32)31-6-8-33-9-7-31/h4-5,12-13,17H,2-3,6-11,26H2,1H3,(H2,28,29,30)/b16-13-.

What are the key properties of (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile?

(E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile has a molecular weight of 476.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-amino-2-[4-(cyclopropylamino)-2-methyl-6-[[8-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxin-5-yl]amino]-3-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 166865523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).