ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate

C32H42N8O5 — CID 90053159

About ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate

ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate (PubChem CID 90053159) has the molecular formula C32H42N8O5 and a molecular weight of 618.74 g/mol. Its IUPAC name is ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
• PubChem CID: 90053159
• Molecular Formula: C32H42N8O5
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.33
• IUPAC Name: ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
• SMILES: CCCNc1nc(Nc2ccc3c(cnn3C(=O)OCC)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N8O5/c1-6-16-33-27-22(12-9-8-10-17-34-28(41)26-13-11-18-39(26)30(42)45-32(3,4)5)20-35-29(38-27)37-24-14-15-25-23(19-24)21-36-40(25)31(43)44-7-2/h14-15,19-21,26H,6-8,10-11,13,16-18H2,1-5H3,(H,34,41)(H2,33,35,37,38)/t26-/m0/s1
• InChIKey: YTHDXWBLPONRJV-SANMLTNESA-N
• XLogP: 5.04
• TPSA: 152.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	5.04
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The IUPAC name of ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate (CID 90053159) is ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The canonical SMILES for ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate is CCCNc1nc(Nc2ccc3c(cnn3C(=O)OCC)c2)ncc1C#CCCCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

The InChIKey is YTHDXWBLPONRJV-SANMLTNESA-N. The full InChI is InChI=1S/C32H42N8O5/c1-6-16-33-27-22(12-9-8-10-17-34-28(41)26-13-11-18-39(26)30(42)45-32(3,4)5)20-35-29(38-27)37-24-14-15-25-23(19-24)21-36-40(25)31(43)44-7-2/h14-15,19-21,26H,6-8,10-11,13,16-18H2,1-5H3,(H,34,41)(H2,33,35,37,38)/t26-/m0/s1.

What are the key properties of ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate?

ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate has a molecular weight of 618.74 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[5-[5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 90053159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).