1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine

C20H22ClIN7PS — CID 142334386

About 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine

1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine (PubChem CID 142334386) has the molecular formula C20H22ClIN7PS and a molecular weight of 585.84 g/mol. Its IUPAC name is 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine
• PubChem CID: 142334386
• Molecular Formula: C20H22ClIN7PS
• Molecular Weight: 585.84 g/mol
• Exact Mass: 585.01
• IUPAC Name: 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine
• SMILES: CSN(C)c1cc(-c2ncc(C)n2C)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI
• InChI: InChI=1S/C20H22ClIN7PS/c1-11-10-23-19(27(11)3)13-6-7-14(16(8-13)28(4)31-5)25-15-9-17(21)26-20-18(15)24-12(2)29(20)30-22/h6-10,30H,1-5H3,(H,25,26)
• InChIKey: GUPHEHUEKYGMCO-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 63.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.84
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The IUPAC name of 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine (CID 142334386) is 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine.

What is the SMILES notation for 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The canonical SMILES for 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine is CSN(C)c1cc(-c2ncc(C)n2C)ccc1Nc1cc(Cl)nc2c1nc(C)n2PI.

What is the InChIKey of 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

The InChIKey is GUPHEHUEKYGMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClIN7PS/c1-11-10-23-19(27(11)3)13-6-7-14(16(8-13)28(4)31-5)25-15-9-17(21)26-20-18(15)24-12(2)29(20)30-22/h6-10,30H,1-5H3,(H,25,26).

What are the key properties of 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine?

1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine has a molecular weight of 585.84 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(5-chloro-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl)-4-(1,5-dimethylimidazol-2-yl)-2-N-methyl-2-N-methylsulfanylbenzene-1,2-diamine is sourced from PubChem (CID 142334386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).