tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate

C38H43N11O5 — CID 158460051

About tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate

tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate (PubChem CID 158460051) has the molecular formula C38H43N11O5 and a molecular weight of 733.83 g/mol. Its IUPAC name is tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate
• PubChem CID: 158460051
• Molecular Formula: C38H43N11O5
• Molecular Weight: 733.83 g/mol
• Exact Mass: 733.34
• IUPAC Name: tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate
• SMILES: CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4cnn(C(=O)OC(C)(C)C)c4c3)cn3ccnc23)cc1
• InChI: InChI=1S/C38H43N11O5/c1-38(2,3)53-37(51)49-31-20-25(9-10-26(31)23-42-49)30-24-48-16-15-39-34(48)33(44-30)43-28-11-13-29(14-12-28)46(4)17-18-47(5)36-40-21-27(22-41-36)35(50)45-54-32-8-6-7-19-52-32/h9-16,20-24,32H,6-8,17-19H2,1-5H3,(H,43,44)(H,45,50)
• InChIKey: QEPHJINDNMNSHF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 166.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.83
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate (CID 158460051) is tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate is CN(CCN(C)c1ncc(C(=O)NOC2CCCCO2)cn1)c1ccc(Nc2nc(-c3ccc4cnn(C(=O)OC(C)(C)C)c4c3)cn3ccnc23)cc1.

What is the InChIKey of tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate?

The InChIKey is QEPHJINDNMNSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N11O5/c1-38(2,3)53-37(51)49-31-20-25(9-10-26(31)23-42-49)30-24-48-16-15-39-34(48)33(44-30)43-28-11-13-29(14-12-28)46(4)17-18-47(5)36-40-21-27(22-41-36)35(50)45-54-32-8-6-7-19-52-32/h9-16,20-24,32H,6-8,17-19H2,1-5H3,(H,43,44)(H,45,50).

What are the key properties of tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate?

tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate has a molecular weight of 733.83 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-[4-[methyl-[2-[methyl-[5-(oxan-2-yloxycarbamoyl)pyrimidin-2-yl]amino]ethyl]amino]anilino]imidazo[1,2-a]pyrazin-6-yl]indazole-1-carboxylate is sourced from PubChem (CID 158460051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).