4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine

C23H26N6 — CID 19597480

About 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine

4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 19597480) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
• PubChem CID: 19597480
• Molecular Formula: C23H26N6
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.22
• IUPAC Name: 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
• SMILES: CNc1ccc(Nc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1
• InChI: InChI=1S/C23H26N6/c1-23(2,3)29-13-19(20-21(24)26-14-27-22(20)29)15-5-7-17(8-6-15)28-18-11-9-16(25-4)10-12-18/h5-14,25,28H,1-4H3,(H2,24,26,27)
• InChIKey: BTYLOGUNBWCOBV-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 80.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.50
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine?

The IUPAC name of 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine (CID 19597480) is 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine?

The canonical SMILES for 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine is CNc1ccc(Nc2ccc(-c3cn(C(C)(C)C)c4ncnc(N)c34)cc2)cc1.

What is the InChIKey of 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine?

The InChIKey is BTYLOGUNBWCOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6/c1-23(2,3)29-13-19(20-21(24)26-14-27-22(20)29)15-5-7-17(8-6-15)28-18-11-9-16(25-4)10-12-18/h5-14,25,28H,1-4H3,(H2,24,26,27).

What are the key properties of 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine?

4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 386.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 19597480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).