6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

C22H27N7O3 — CID 146047315

About 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile

6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (PubChem CID 146047315) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 146047315
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile
• SMILES: COCc1ccc(NC2CC(Nc3cccc(C#N)n3)NC3NN(C)C(=O)C23)c(OC)c1
• InChI: InChI=1S/C22H27N7O3/c1-29-22(30)20-16(25-15-8-7-13(12-31-2)9-17(15)32-3)10-19(27-21(20)28-29)26-18-6-4-5-14(11-23)24-18/h4-9,16,19-21,25,27-28H,10,12H2,1-3H3,(H,24,26)
• InChIKey: PRWJHKFMMYBOLQ-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 123.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile (CID 146047315) is 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is COCc1ccc(NC2CC(Nc3cccc(C#N)n3)NC3NN(C)C(=O)C23)c(OC)c1.

What is the InChIKey of 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

The InChIKey is PRWJHKFMMYBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-29-22(30)20-16(25-15-8-7-13(12-31-2)9-17(15)32-3)10-19(27-21(20)28-29)26-18-6-4-5-14(11-23)24-18/h4-9,16,19-21,25,27-28H,10,12H2,1-3H3,(H,24,26).

What are the key properties of 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile?

6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile has a molecular weight of 437.50 g/mol, XLogP of 1.24, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-methoxy-4-(methoxymethyl)anilino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 146047315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).