(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C30H38N8O2 — CID 90051776

About (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90051776) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 90051776
• Molecular Formula: C30H38N8O2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.31
• IUPAC Name: (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1N1CCCC1)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H38N8O2/c1-23(37(4)27(39)12-10-18-36(2)3)29(40)32-17-7-5-6-11-25-22-33-30(35-28(25)38-19-8-9-20-38)34-26-15-13-24(21-31)14-16-26/h10,12-16,22-23H,5,7-9,17-20H2,1-4H3,(H,32,40)(H,33,34,35)/b12-10+/t23-/m0/s1
• InChIKey: DAPHUMJSDYXDKS-XDQZKXAQSA-N
• XLogP: 2.90
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90051776) is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1N1CCCC1)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is DAPHUMJSDYXDKS-XDQZKXAQSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-23(37(4)27(39)12-10-18-36(2)3)29(40)32-17-7-5-6-11-25-22-33-30(35-28(25)38-19-8-9-20-38)34-26-15-13-24(21-31)14-16-26/h10,12-16,22-23H,5,7-9,17-20H2,1-4H3,(H,32,40)(H,33,34,35)/b12-10+/t23-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 542.69 g/mol, XLogP of 2.90, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-pyrrolidin-1-ylpyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90051776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).