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

C22H27N7O3 — CID 146047282

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

2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (PubChem CID 146047282) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
• PubChem CID: 146047282
• Molecular Formula: C22H27N7O3
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.22
• IUPAC Name: 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile
• SMILES: COCc1ccnc(NC2CC(Nc3cccc(C#N)c3OC)C3C(=O)N(C)NC3N2)c1
• InChI: InChI=1S/C22H27N7O3/c1-29-22(30)19-16(25-15-6-4-5-14(11-23)20(15)32-3)10-18(27-21(19)28-29)26-17-9-13(12-31-2)7-8-24-17/h4-9,16,18-19,21,25,27-28H,10,12H2,1-3H3,(H,24,26)
• InChIKey: BZPXPLMNDSHPDR-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 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile?

The IUPAC name of 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile (CID 146047282) is 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile.

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

The canonical SMILES for 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is COCc1ccnc(NC2CC(Nc3cccc(C#N)c3OC)C3C(=O)N(C)NC3N2)c1.

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

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

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

2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile 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 2-methoxy-3-[[6-[[4-(methoxymethyl)-2-pyridinyl]amino]-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzonitrile is sourced from PubChem (CID 146047282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).