4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

C51H54BrClN14O2 — CID 157447393

About 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile

4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 157447393) has the molecular formula C51H54BrClN14O2 and a molecular weight of 1010.45 g/mol. Its IUPAC name is 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 157447393
• Molecular Formula: C51H54BrClN14O2
• Molecular Weight: 1010.45 g/mol
• Exact Mass: 1008.34
• IUPAC Name: 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: CN1CCN(c2ccc(-c3nc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4[nH]3)cc2)CC1.CN1CCN(c2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)CC1.Nc1nccc(Br)c1N
• InChI: InChI=1S/C29H30N6O2.C17H18ClN5.C5H6BrN3/c1-34-12-14-35(15-13-34)23-5-2-20(3-6-23)28-32-27-25(8-11-31-29(27)33-28)21-4-7-26(22(18-21)19-30)37-24-9-16-36-17-10-24;1-22-8-10-23(11-9-22)13-4-2-12(3-5-13)16-20-15-14(18)6-7-19-17(15)21-16;6-3-1-2-9-5(8)4(3)7/h2-8,11,18,24H,9-10,12-17H2,1H3,(H,31,32,33);2-7H,8-11H2,1H3,(H,19,20,21);1-2H,7H2,(H2,8,9)
• InChIKey: BSJRNHTZWIFVMU-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 203.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.45
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile (CID 157447393) is 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3nc4nccc(-c5ccc(OC6CCOCC6)c(C#N)c5)c4[nH]3)cc2)CC1.CN1CCN(c2ccc(-c3nc4nccc(Cl)c4[nH]3)cc2)CC1.Nc1nccc(Br)c1N.

What is the InChIKey of 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is BSJRNHTZWIFVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C17H18ClN5.C5H6BrN3/c1-34-12-14-35(15-13-34)23-5-2-20(3-6-23)28-32-27-25(8-11-31-29(27)33-28)21-4-7-26(22(18-21)19-30)37-24-9-16-36-17-10-24;1-22-8-10-23(11-9-22)13-4-2-12(3-5-13)16-20-15-14(18)6-7-19-17(15)21-16;6-3-1-2-9-5(8)4(3)7/h2-8,11,18,24H,9-10,12-17H2,1H3,(H,31,32,33);2-7H,8-11H2,1H3,(H,19,20,21);1-2H,7H2,(H2,8,9).

What are the key properties of 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile?

4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1010.45 g/mol, XLogP of 8.51, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 157447393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).