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

C24H30ClN7 — CID 159705658

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

(Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile (PubChem CID 159705658) has the molecular formula C24H30ClN7 and a molecular weight of 452.01 g/mol. Its IUPAC name is (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile
• PubChem CID: 159705658
• Molecular Formula: C24H30ClN7
• Molecular Weight: 452.01 g/mol
• Exact Mass: 451.23
• IUPAC Name: (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile
• SMILES: Cc1cc(N(/C(=C\C#N)NCc2cc(C(C)C)c3c(C)nn(C)c3n2)C(C)C)cc(Cl)n1
• InChI: InChI=1S/C24H30ClN7/c1-14(2)20-11-18(29-24-23(20)17(6)30-31(24)7)13-27-22(8-9-26)32(15(3)4)19-10-16(5)28-21(25)12-19/h8,10-12,14-15,27H,13H2,1-7H3/b22-8-
• InChIKey: MYEFHDSPLDQFJH-UYOCIXKTSA-N
• XLogP: 5.13
• TPSA: 82.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.01
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
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 (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile?

The IUPAC name of (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile (CID 159705658) is (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile is Cc1cc(N(/C(=C\C#N)NCc2cc(C(C)C)c3c(C)nn(C)c3n2)C(C)C)cc(Cl)n1.

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

The InChIKey is MYEFHDSPLDQFJH-UYOCIXKTSA-N. The full InChI is InChI=1S/C24H30ClN7/c1-14(2)20-11-18(29-24-23(20)17(6)30-31(24)7)13-27-22(8-9-26)32(15(3)4)19-10-16(5)28-21(25)12-19/h8,10-12,14-15,27H,13H2,1-7H3/b22-8-.

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

(Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile has a molecular weight of 452.01 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[(2-chloro-6-methyl-4-pyridinyl)-propan-2-ylamino]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)methylamino]prop-2-enenitrile is sourced from PubChem (CID 159705658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).