ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate

C34H45N9O5 — CID 123780617

About ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate

ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate (PubChem CID 123780617) has the molecular formula C34H45N9O5 and a molecular weight of 659.79 g/mol. Its IUPAC name is ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate
• PubChem CID: 123780617
• Molecular Formula: C34H45N9O5
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.35
• IUPAC Name: ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate
• SMILES: CCCNc1nc(Nc2ccc3c(c2)c(OC)nn3C(=O)OCC)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)C=CCN(C)C
• InChI: InChI=1S/C34H45N9O5/c1-6-18-35-30-24(13-9-8-10-19-36-31(45)28-14-11-21-42(28)29(44)15-12-20-41(3)4)23-37-33(39-30)38-25-16-17-27-26(22-25)32(47-5)40-43(27)34(46)48-7-2/h12,15-17,22-23,28H,6-8,10-11,14,18-21H2,1-5H3,(H,36,45)(H2,35,37,38,39)/t28-/m0/s1
• InChIKey: PDWVQRGUUXHADK-NDEPHWFRSA-N
• XLogP: 3.76
• TPSA: 155.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate?

The IUPAC name of ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate (CID 123780617) is ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate.

What is the SMILES notation for ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate?

The canonical SMILES for ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate is CCCNc1nc(Nc2ccc3c(c2)c(OC)nn3C(=O)OCC)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)C=CCN(C)C.

What is the InChIKey of ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate?

The InChIKey is PDWVQRGUUXHADK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H45N9O5/c1-6-18-35-30-24(13-9-8-10-19-36-31(45)28-14-11-21-42(28)29(44)15-12-20-41(3)4)23-37-33(39-30)38-25-16-17-27-26(22-25)32(47-5)40-43(27)34(46)48-7-2/h12,15-17,22-23,28H,6-8,10-11,14,18-21H2,1-5H3,(H,36,45)(H2,35,37,38,39)/t28-/m0/s1.

What are the key properties of ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate?

ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate has a molecular weight of 659.79 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-[5-[[(2S)-1-[4-(dimethylamino)but-2-enoyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-3-methoxyindazole-1-carboxylate is sourced from PubChem (CID 123780617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).