5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

C25H27ClN6O2 — CID 144749940

About 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 144749940) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 144749940
• Molecular Formula: C25H27ClN6O2
• Molecular Weight: 478.98 g/mol
• Exact Mass: 478.19
• IUPAC Name: 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: Cc1cc(N2C(=O)c3nc(C4CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc(N(C)N)c1N
• InChI: InChI=1S/C25H27ClN6O2/c1-13-9-17(10-19(20(13)27)30(2)28)32-22(14-5-7-16(26)8-6-14)23-21(25(32)33)29-24(15-3-4-15)31(23)18-11-34-12-18/h5-10,15,18,22H,3-4,11-12,27-28H2,1-2H3
• InChIKey: MSBOKMHMJFHDFN-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 102.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.98
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (CID 144749940) is 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(C4CC4)n(C4COC4)c3C2c2ccc(Cl)cc2)cc(N(C)N)c1N.

What is the InChIKey of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is MSBOKMHMJFHDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-13-9-17(10-19(20(13)27)30(2)28)32-22(14-5-7-16(26)8-6-14)23-21(25(32)33)29-24(15-3-4-15)31(23)18-11-34-12-18/h5-10,15,18,22H,3-4,11-12,27-28H2,1-2H3.

What are the key properties of 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 478.98 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 144749940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).