(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C62H56ClN15O4S — CID 144611450

About (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 144611450) has the molecular formula C62H56ClN15O4S and a molecular weight of 1142.75 g/mol. Its IUPAC name is (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 144611450
• Molecular Formula: C62H56ClN15O4S
• Molecular Weight: 1142.75 g/mol
• Exact Mass: 1141.40
• IUPAC Name: (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
• InChI: InChI=1S/C32H28N8O2.C30H28ClN7O2S/c1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28;1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)41(40)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-6+
• InChIKey: MEPPXXXTZXGKAT-CABQPLJLSA-N
• XLogP: 11.76
• TPSA: 253.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1142.75
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 144611450) is (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.

What is the InChIKey of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is MEPPXXXTZXGKAT-CABQPLJLSA-N. The full InChI is InChI=1S/C32H28N8O2.C30H28ClN7O2S/c1-40(2)16-6-11-29(41)36-23-14-12-21(13-15-23)31(42)37-24-7-5-8-25(17-24)38-32-35-19-22(18-33)30(39-32)27-20-34-28-10-4-3-9-26(27)28;1-38(2)16-6-11-28(39)34-20-12-14-23(15-13-20)41(40)37-22-8-5-7-21(17-22)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-15,17,19-20,34H,16H2,1-2H3,(H,36,41)(H,37,42)(H,35,38,39);3-15,17-19,32,37H,16H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-6+.

What are the key properties of (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 1142.75 g/mol, XLogP of 11.76, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 144611450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).