1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine

C21H24Cl2N8 — CID 149154575

About 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine

1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine (PubChem CID 149154575) has the molecular formula C21H24Cl2N8 and a molecular weight of 459.39 g/mol. Its IUPAC name is 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine
• PubChem CID: 149154575
• Molecular Formula: C21H24Cl2N8
• Molecular Weight: 459.39 g/mol
• Exact Mass: 458.15
• IUPAC Name: 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine
• SMILES: CCC(/N=C(\NC#N)Nc1cc(Cl)nc(Cl)c1)c1cc(C(C)C)c2c(C)nn(C)c2n1
• InChI: InChI=1S/C21H24Cl2N8/c1-6-15(28-21(25-10-24)26-13-7-17(22)29-18(23)8-13)16-9-14(11(2)3)19-12(4)30-31(5)20(19)27-16/h7-9,11,15H,6H2,1-5H3,(H2,25,26,28,29)
• InChIKey: RNCUMFOSEHLBJR-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.39
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine?

The IUPAC name of 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine (CID 149154575) is 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine.

What is the SMILES notation for 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine?

The canonical SMILES for 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine is CCC(/N=C(\NC#N)Nc1cc(Cl)nc(Cl)c1)c1cc(C(C)C)c2c(C)nn(C)c2n1.

What is the InChIKey of 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine?

The InChIKey is RNCUMFOSEHLBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N8/c1-6-15(28-21(25-10-24)26-13-7-17(22)29-18(23)8-13)16-9-14(11(2)3)19-12(4)30-31(5)20(19)27-16/h7-9,11,15H,6H2,1-5H3,(H2,25,26,28,29).

What are the key properties of 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine?

1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine has a molecular weight of 459.39 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine is sourced from PubChem (CID 149154575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).