2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile

C52H61BrN16O6 — CID 157497808

About 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile

2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (PubChem CID 157497808) has the molecular formula C52H61BrN16O6 and a molecular weight of 1086.07 g/mol. Its IUPAC name is 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
• PubChem CID: 157497808
• Molecular Formula: C52H61BrN16O6
• Molecular Weight: 1086.07 g/mol
• Exact Mass: 1084.41
• IUPAC Name: 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
• SMILES: COc1nc(Br)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3cc(C#N)c(OC4CCOCC4)cn3)ncn2)ccc1N1CCN(C)CC1.N#Cc1cc(-c2cc(N)ncn2)ncc1OC1CCOCC1
• InChI: InChI=1S/C26H30N8O3.C15H15N5O2.C11H16BrN3O/c1-33-7-9-34(10-8-33)22-3-4-24(32-26(22)35-2)31-25-14-21(29-17-30-25)20-13-18(15-27)23(16-28-20)37-19-5-11-36-12-6-19;16-7-10-5-12(13-6-15(17)20-9-19-13)18-8-14(10)22-11-1-3-21-4-2-11;1-14-5-7-15(8-6-14)9-3-4-10(12)13-11(9)16-2/h3-4,13-14,16-17,19H,5-12H2,1-2H3,(H,29,30,31,32);5-6,8-9,11H,1-4H2,(H2,17,19,20);3-4H,5-8H2,1-2H3
• InChIKey: BYAQUNDGVYAEKC-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 257.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.07
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The IUPAC name of 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (CID 157497808) is 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.

What is the SMILES notation for 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The canonical SMILES for 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is COc1nc(Br)ccc1N1CCN(C)CC1.COc1nc(Nc2cc(-c3cc(C#N)c(OC4CCOCC4)cn3)ncn2)ccc1N1CCN(C)CC1.N#Cc1cc(-c2cc(N)ncn2)ncc1OC1CCOCC1.

What is the InChIKey of 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The InChIKey is BYAQUNDGVYAEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3.C15H15N5O2.C11H16BrN3O/c1-33-7-9-34(10-8-33)22-3-4-24(32-26(22)35-2)31-25-14-21(29-17-30-25)20-13-18(15-27)23(16-28-20)37-19-5-11-36-12-6-19;16-7-10-5-12(13-6-15(17)20-9-19-13)18-8-14(10)22-11-1-3-21-4-2-11;1-14-5-7-15(8-6-14)9-3-4-10(12)13-11(9)16-2/h3-4,13-14,16-17,19H,5-12H2,1-2H3,(H,29,30,31,32);5-6,8-9,11H,1-4H2,(H2,17,19,20);3-4H,5-8H2,1-2H3.

What are the key properties of 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile has a molecular weight of 1086.07 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopyrimidin-4-yl)-5-(oxan-4-yloxy)pyridine-4-carbonitrile;1-(6-bromo-2-methoxy-3-pyridinyl)-4-methylpiperazine;2-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is sourced from PubChem (CID 157497808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).