methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate

C24H28BrN5O4 — CID 142357212

About methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate

methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate (PubChem CID 142357212) has the molecular formula C24H28BrN5O4 and a molecular weight of 530.42 g/mol. Its IUPAC name is methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
• PubChem CID: 142357212
• Molecular Formula: C24H28BrN5O4
• Molecular Weight: 530.42 g/mol
• Exact Mass: 529.13
• IUPAC Name: methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate
• SMILES: C=C[C@@](C)(Cn1c(Br)c(-c2ccc(C(=O)OC)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H28BrN5O4/c1-7-24(5,29-22(32)34-23(2,3)4)12-30-18(25)16(17-19(26)27-13-28-20(17)30)14-8-10-15(11-9-14)21(31)33-6/h7-11,13H,1,12H2,2-6H3,(H,29,32)(H2,26,27,28)/t24-/m0/s1
• InChIKey: QVLYWVYQFAFDMA-DEOSSOPVSA-N
• XLogP: 4.70
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.42
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?

The IUPAC name of methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate (CID 142357212) is methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate.

What is the SMILES notation for methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?

The canonical SMILES for methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate is C=C[C@@](C)(Cn1c(Br)c(-c2ccc(C(=O)OC)cc2)c2c(N)ncnc21)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?

The InChIKey is QVLYWVYQFAFDMA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28BrN5O4/c1-7-24(5,29-22(32)34-23(2,3)4)12-30-18(25)16(17-19(26)27-13-28-20(17)30)14-8-10-15(11-9-14)21(31)33-6/h7-11,13H,1,12H2,2-6H3,(H,29,32)(H2,26,27,28)/t24-/m0/s1.

What are the key properties of methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate?

methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate has a molecular weight of 530.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-amino-6-bromo-7-[(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]pyrrolo[2,3-d]pyrimidin-5-yl]benzoate is sourced from PubChem (CID 142357212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).