4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

C29H28ClN7O3 — CID 86703230

About 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile

4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (PubChem CID 86703230) has the molecular formula C29H28ClN7O3 and a molecular weight of 558.04 g/mol. Its IUPAC name is 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
• PubChem CID: 86703230
• Molecular Formula: C29H28ClN7O3
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.19
• IUPAC Name: 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
• SMILES: COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)cnc1OC)C2=O
• InChI: InChI=1S/C29H28ClN7O3/c1-16(2)36-22(21-15-33-29(35(3)4)34-26(21)39-5)12-20-25(36)24(18-9-7-17(13-31)8-10-18)37(28(20)38)23-11-19(30)14-32-27(23)40-6/h7-12,14-16,24H,1-6H3
• InChIKey: SERCQBDCEWXGLC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 109.40 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The IUPAC name of 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile (CID 86703230) is 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile.

What is the SMILES notation for 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The canonical SMILES for 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is COc1nc(N(C)C)ncc1-c1cc2c(n1C(C)C)C(c1ccc(C#N)cc1)N(c1cc(Cl)cnc1OC)C2=O.

What is the InChIKey of 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

The InChIKey is SERCQBDCEWXGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN7O3/c1-16(2)36-22(21-15-33-29(35(3)4)34-26(21)39-5)12-20-25(36)24(18-9-7-17(13-31)8-10-18)37(28(20)38)23-11-19(30)14-32-27(23)40-6/h7-12,14-16,24H,1-6H3.

What are the key properties of 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile?

4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile has a molecular weight of 558.04 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(5-chloro-2-methoxy-3-pyridinyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile is sourced from PubChem (CID 86703230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).