5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C28H26ClN7O2 — CID 86766877

About 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86766877) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 86766877
• Molecular Formula: C28H26ClN7O2
• Molecular Weight: 528.02 g/mol
• Exact Mass: 527.18
• IUPAC Name: 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(NC)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1
• InChI: InChI=1S/C28H26ClN7O2/c1-15(2)35-24-22(33-25(35)20-14-32-28(31-5)34-26(20)38-6)27(37)36(21-13-18(29)10-7-16(21)3)23(24)17-8-11-19(30-4)12-9-17/h7-15,23H,1-3,5-6H3,(H,31,32,34)
• InChIKey: IOHUBRSXDOQTML-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.02
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86766877) is 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is [C-]#[N+]c1ccc(C2c3c(nc(-c4cnc(NC)nc4OC)n3C(C)C)C(=O)N2c2cc(Cl)ccc2C)cc1.

What is the InChIKey of 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is IOHUBRSXDOQTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-15(2)35-24-22(33-25(35)20-14-32-28(31-5)34-26(20)38-6)27(37)36(21-13-18(29)10-7-16(21)3)23(24)17-8-11-19(30-4)12-9-17/h7-15,23H,1-3,5-6H3,(H,31,32,34).

What are the key properties of 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 528.02 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86766877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).