(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide

C30H39N9O2 — CID 90053536

About (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide (PubChem CID 90053536) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
• PubChem CID: 90053536
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
• SMILES: CCCNc1nc(Nc2ccc3nccnc3c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H39N9O2/c1-6-15-33-28-23(21-35-30(37-28)36-24-13-14-25-26(20-24)32-18-17-31-25)11-8-7-9-16-34-29(41)22(2)39(5)27(40)12-10-19-38(3)4/h10,12-14,17-18,20-22H,6-7,9,15-16,19H2,1-5H3,(H,34,41)(H2,33,35,36,37)/b12-10+/t22-/m0/s1
• InChIKey: GRRFTCLKLBQJLA-YUAYGMJFSA-N
• XLogP: 3.20
• TPSA: 128.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide (CID 90053536) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide is CCCNc1nc(Nc2ccc3nccnc3c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

The InChIKey is GRRFTCLKLBQJLA-YUAYGMJFSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-6-15-33-28-23(21-35-30(37-28)36-24-13-14-25-26(20-24)32-18-17-31-25)11-8-7-9-16-34-29(41)22(2)39(5)27(40)12-10-19-38(3)4/h10,12-14,17-18,20-22H,6-7,9,15-16,19H2,1-5H3,(H,34,41)(H2,33,35,36,37)/b12-10+/t22-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide?

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 3.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide is sourced from PubChem (CID 90053536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).