6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile

C21H25ClN8O2 — CID 146047393

About 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile (PubChem CID 146047393) has the molecular formula C21H25ClN8O2 and a molecular weight of 456.94 g/mol. Its IUPAC name is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile
• PubChem CID: 146047393
• Molecular Formula: C21H25ClN8O2
• Molecular Weight: 456.94 g/mol
• Exact Mass: 456.18
• IUPAC Name: 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile
• SMILES: CCc1ncc(NC2CC(Nc3cccc(Cl)c3OC)C3C(=O)N(C)NC3N2)nc1C#N
• InChI: InChI=1S/C21H25ClN8O2/c1-4-12-15(9-23)26-17(10-24-12)27-16-8-14(18-20(28-16)29-30(2)21(18)31)25-13-7-5-6-11(22)19(13)32-3/h5-7,10,14,16,18,20,25,28-29H,4,8H2,1-3H3,(H,26,27)
• InChIKey: QEBSRHHJPWKKNP-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 127.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.94
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile (CID 146047393) is 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile.

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

The canonical SMILES for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile is CCc1ncc(NC2CC(Nc3cccc(Cl)c3OC)C3C(=O)N(C)NC3N2)nc1C#N.

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

The InChIKey is QEBSRHHJPWKKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN8O2/c1-4-12-15(9-23)26-17(10-24-12)27-16-8-14(18-20(28-16)29-30(2)21(18)31)25-13-7-5-6-11(22)19(13)32-3/h5-7,10,14,16,18,20,25,28-29H,4,8H2,1-3H3,(H,26,27).

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

6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile has a molecular weight of 456.94 g/mol, XLogP of 1.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(3-chloro-2-methoxyanilino)-2-methyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-6-yl]amino]-3-ethylpyrazine-2-carbonitrile is sourced from PubChem (CID 146047393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).