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

C24H29Cl2N7 — CID 138675544

About (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-propan-2-ylamino]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-propan-2-ylamino]prop-2-enenitrile (PubChem CID 138675544) has the molecular formula C24H29Cl2N7 and a molecular weight of 486.45 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-propan-2-ylamino]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-propan-2-ylamino]prop-2-enenitrile
• PubChem CID: 138675544
• Molecular Formula: C24H29Cl2N7
• Molecular Weight: 486.45 g/mol
• Exact Mass: 485.19
• 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-propan-2-ylamino]prop-2-enenitrile
• SMILES: Cc1nn(C)c2nc(CN(/C(=C\C#N)N(C)c3cc(Cl)nc(Cl)c3)C(C)C)cc(C(C)C)c12
• InChI: InChI=1S/C24H29Cl2N7/c1-14(2)19-10-17(28-24-23(19)16(5)30-32(24)7)13-33(15(3)4)22(8-9-27)31(6)18-11-20(25)29-21(26)12-18/h8,10-12,14-15H,13H2,1-7H3/b22-8-
• InChIKey: OLPMIYOZOUDUGN-UYOCIXKTSA-N
• XLogP: 5.81
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.45
LogP ≤ 5	5.81
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-propan-2-ylamino]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-propan-2-ylamino]prop-2-enenitrile (CID 138675544) is (E)-3-[(2,6-dichloro-4-pyridinyl)-methylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methyl-propan-2-ylamino]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-propan-2-ylamino]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-propan-2-ylamino]prop-2-enenitrile is Cc1nn(C)c2nc(CN(/C(=C\C#N)N(C)c3cc(Cl)nc(Cl)c3)C(C)C)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-propan-2-ylamino]prop-2-enenitrile?

The InChIKey is OLPMIYOZOUDUGN-UYOCIXKTSA-N. The full InChI is InChI=1S/C24H29Cl2N7/c1-14(2)19-10-17(28-24-23(19)16(5)30-32(24)7)13-33(15(3)4)22(8-9-27)31(6)18-11-20(25)29-21(26)12-18/h8,10-12,14-15H,13H2,1-7H3/b22-8-.

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-propan-2-ylamino]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-propan-2-ylamino]prop-2-enenitrile has a molecular weight of 486.45 g/mol, XLogP of 5.81, 7 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-propan-2-ylamino]prop-2-enenitrile is sourced from PubChem (CID 138675544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).