ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate

C32H43N9O4 — CID 90052916

About ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate

ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 90052916) has the molecular formula C32H43N9O4 and a molecular weight of 617.76 g/mol. Its IUPAC name is ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 90052916
• Molecular Formula: C32H43N9O4
• Molecular Weight: 617.76 g/mol
• Exact Mass: 617.34
• IUPAC Name: ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
• SMILES: CCCNc1nc(Nc2cccc3c2cnn3C(=O)OCC)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C32H43N9O4/c1-7-18-33-29-24(14-10-9-11-19-34-30(43)23(3)40(6)28(42)17-13-20-39(4)5)21-35-31(38-29)37-26-15-12-16-27-25(26)22-36-41(27)32(44)45-8-2/h12-13,15-17,21-23H,7-9,11,18-20H2,1-6H3,(H,34,43)(H2,33,35,37,38)/b17-13+/t23-/m0/s1
• InChIKey: OJAHCBGVNFEBOY-ILAWTMEDSA-N
• XLogP: 3.61
• TPSA: 146.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.76
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 90052916) is ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate is CCCNc1nc(Nc2cccc3c2cnn3C(=O)OCC)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The InChIKey is OJAHCBGVNFEBOY-ILAWTMEDSA-N. The full InChI is InChI=1S/C32H43N9O4/c1-7-18-33-29-24(14-10-9-11-19-34-30(43)23(3)40(6)28(42)17-13-20-39(4)5)21-35-31(38-29)37-26-15-12-16-27-25(26)22-36-41(27)32(44)45-8-2/h12-13,15-17,21-23H,7-9,11,18-20H2,1-6H3,(H,34,43)(H2,33,35,37,38)/b17-13+/t23-/m0/s1.

What are the key properties of ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 617.76 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 90052916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).