(2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one

C28H35N7O3S — CID 89199239

About (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one

(2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one (PubChem CID 89199239) has the molecular formula C28H35N7O3S and a molecular weight of 549.70 g/mol. Its IUPAC name is (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one.

Molecular Properties

• Compound Name: (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
• PubChem CID: 89199239
• Molecular Formula: C28H35N7O3S
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.25
• IUPAC Name: (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one
• SMILES: C=C/C=C(\C=C(/N)Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H35N7O3S/c1-5-8-20(28(36)35-15-13-34(4)14-16-35)17-25(29)32-26-18-23(21-11-12-30-27(21)33-26)31-22-9-6-7-10-24(22)39(37,38)19(2)3/h5-12,17-19H,1,13-16,29H2,2-4H3,(H3,30,31,32,33)/b20-8+,25-17+
• InChIKey: AEOYUVDKHUPVQL-ISJWQYKGSA-N
• XLogP: 3.59
• TPSA: 136.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?

The IUPAC name of (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one (CID 89199239) is (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one.

What is the SMILES notation for (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?

The canonical SMILES for (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one is C=C/C=C(\C=C(/N)Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)C(=O)N1CCN(C)CC1.

What is the InChIKey of (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?

The InChIKey is AEOYUVDKHUPVQL-ISJWQYKGSA-N. The full InChI is InChI=1S/C28H35N7O3S/c1-5-8-20(28(36)35-15-13-34(4)14-16-35)17-25(29)32-26-18-23(21-11-12-30-27(21)33-26)31-22-9-6-7-10-24(22)39(37,38)19(2)3/h5-12,17-19H,1,13-16,29H2,2-4H3,(H3,30,31,32,33)/b20-8+,25-17+.

What are the key properties of (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one?

(2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one has a molecular weight of 549.70 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-2-amino-2-[[4-(2-propan-2-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino]ethenyl]-1-(4-methylpiperazin-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 89199239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).