bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine

C63H58Cl3IN18O6 — CID 157462355

About bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine

bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine (PubChem CID 157462355) has the molecular formula C63H58Cl3IN18O6 and a molecular weight of 1396.54 g/mol. Its IUPAC name is bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine.

Molecular Properties

• Compound Name: bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine
• PubChem CID: 157462355
• Molecular Formula: C63H58Cl3IN18O6
• Molecular Weight: 1396.54 g/mol
• Exact Mass: 1394.29
• IUPAC Name: bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine
• SMILES: Ic1cccnc1.O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O.O=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1.O=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1
• InChI: InChI=1S/2C21H19ClN6O2.C16H16ClN5O2.C5H4IN/c2*22-15-11-16(26-17-6-10-24-13-25-17)19(29)28-18(15)20(30)27(14-5-4-9-23-12-14)21(28)7-2-1-3-8-21;17-10-8-11(20-12-4-7-18-9-19-12)15(24)22-13(10)14(23)21-16(22)5-2-1-3-6-16;6-5-2-1-3-7-4-5/h2*4-6,9-13H,1-3,7-8H2,(H,24,25,26);4,7-9H,1-3,5-6H2,(H,21,23)(H,18,19,20);1-4H
• InChIKey: BUBNOCMOYIHHEO-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 287.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.54
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine?

The IUPAC name of bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine (CID 157462355) is bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine.

What is the SMILES notation for bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine?

The canonical SMILES for bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine is Ic1cccnc1.O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1ccncn1)c2=O.O=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1.O=C1c2c(Cl)cc(Nc3ccncn3)c(=O)n2C2(CCCCC2)N1c1cccnc1.

What is the InChIKey of bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine?

The InChIKey is BUBNOCMOYIHHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19ClN6O2.C16H16ClN5O2.C5H4IN/c2*22-15-11-16(26-17-6-10-24-13-25-17)19(29)28-18(15)20(30)27(14-5-4-9-23-12-14)21(28)7-2-1-3-8-21;17-10-8-11(20-12-4-7-18-9-19-12)15(24)22-13(10)14(23)21-16(22)5-2-1-3-6-16;6-5-2-1-3-7-4-5/h2*4-6,9-13H,1-3,7-8H2,(H,24,25,26);4,7-9H,1-3,5-6H2,(H,21,23)(H,18,19,20);1-4H.

What are the key properties of bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine?

bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine has a molecular weight of 1396.54 g/mol, XLogP of 11.50, 8 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8'-chloro-2'-pyridin-3-yl-6'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-imidazo[1,5-a]pyridine]-1',5'-dione);8-chloro-6-(pyrimidin-4-ylamino)spiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione;3-iodopyridine is sourced from PubChem (CID 157462355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).