5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C47H57ClN12O6 — CID 158990327

About 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158990327) has the molecular formula C47H57ClN12O6 and a molecular weight of 921.50 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158990327
• Molecular Formula: C47H57ClN12O6
• Molecular Weight: 921.50 g/mol
• Exact Mass: 920.42
• IUPAC Name: 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: C.COCCCn1cc(N)cn1.COCCCn1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2ccnc(Cl)n2)ccc1OC1CCOCC1
• InChI: InChI=1S/C23H26N6O3.C16H14ClN3O2.C7H13N3O.CH4/c1-30-10-2-9-29-16-19(15-26-29)27-23-25-8-5-21(28-23)17-3-4-22(18(13-17)14-24)32-20-6-11-31-12-7-20;17-16-19-6-3-14(20-16)11-1-2-15(12(9-11)10-18)22-13-4-7-21-8-5-13;1-11-4-2-3-10-6-7(8)5-9-10;/h3-5,8,13,15-16,20H,2,6-7,9-12H2,1H3,(H,25,27,28);1-3,6,9,13H,4-5,7-8H2;5-6H,2-4,8H2,1H3;1H4
• InChIKey: JQBRHAPUKAVJJV-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 228.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.50
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158990327) is 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is C.COCCCn1cc(N)cn1.COCCCn1cc(Nc2nccc(-c3ccc(OC4CCOCC4)c(C#N)c3)n2)cn1.N#Cc1cc(-c2ccnc(Cl)n2)ccc1OC1CCOCC1.

What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is JQBRHAPUKAVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3.C16H14ClN3O2.C7H13N3O.CH4/c1-30-10-2-9-29-16-19(15-26-29)27-23-25-8-5-21(28-23)17-3-4-22(18(13-17)14-24)32-20-6-11-31-12-7-20;17-16-19-6-3-14(20-16)11-1-2-15(12(9-11)10-18)22-13-4-7-21-8-5-13;1-11-4-2-3-10-6-7(8)5-9-10;/h3-5,8,13,15-16,20H,2,6-7,9-12H2,1H3,(H,25,27,28);1-3,6,9,13H,4-5,7-8H2;5-6H,2-4,8H2,1H3;1H4.

What are the key properties of 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 921.50 g/mol, XLogP of 7.91, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chloropyrimidin-4-yl)-2-(oxan-4-yloxy)benzonitrile;methane;1-(3-methoxypropyl)pyrazol-4-amine;5-[2-[[1-(3-methoxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158990327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).