(E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile

C22H25Cl2N7 — CID 138675557

About (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile

(E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile (PubChem CID 138675557) has the molecular formula C22H25Cl2N7 and a molecular weight of 458.40 g/mol. Its IUPAC name is (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile
• PubChem CID: 138675557
• Molecular Formula: C22H25Cl2N7
• Molecular Weight: 458.40 g/mol
• Exact Mass: 457.15
• IUPAC Name: (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile
• SMILES: Cc1nn(C)c2nc(CN(C)/C(=C\C#N)N(C)c3cc(Cl)nc(Cl)c3)cc(C(C)C)c12
• InChI: InChI=1S/C22H25Cl2N7/c1-13(2)17-9-15(26-22-21(17)14(3)28-31(22)6)12-29(4)20(7-8-25)30(5)16-10-18(23)27-19(24)11-16/h7,9-11,13H,12H2,1-6H3/b20-7+
• InChIKey: XXTBMRKQYLWZLW-IFRROFPPSA-N
• XLogP: 5.04
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile?

The IUPAC name of (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile (CID 138675557) is (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile?

The canonical SMILES for (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile is Cc1nn(C)c2nc(CN(C)/C(=C\C#N)N(C)c3cc(Cl)nc(Cl)c3)cc(C(C)C)c12.

What is the InChIKey of (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile?

The InChIKey is XXTBMRKQYLWZLW-IFRROFPPSA-N. The full InChI is InChI=1S/C22H25Cl2N7/c1-13(2)17-9-15(26-22-21(17)14(3)28-31(22)6)12-29(4)20(7-8-25)30(5)16-10-18(23)27-19(24)11-16/h7,9-11,13H,12H2,1-6H3/b20-7+.

What are the key properties of (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile?

(E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile has a molecular weight of 458.40 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-methylamino]prop-2-enenitrile is sourced from PubChem (CID 138675557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).