2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile

C26H25ClN8O — CID 73347511

About 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile

2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile (PubChem CID 73347511) has the molecular formula C26H25ClN8O and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
• PubChem CID: 73347511
• Molecular Formula: C26H25ClN8O
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
• SMILES: Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1
• InChI: InChI=1S/C26H25ClN8O/c1-17-32-33-25(36-17)21-15-20(6-7-23(21)35-12-10-34(2)11-13-35)30-26-29-16-22(27)24(31-26)19-5-3-4-18(14-19)8-9-28/h3-7,14-16H,8,10-13H2,1-2H3,(H,29,30,31)
• InChIKey: LYGWGCZJFVDMES-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?

The IUPAC name of 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile (CID 73347511) is 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile.

What is the SMILES notation for 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?

The canonical SMILES for 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile is Cc1nnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1.

What is the InChIKey of 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?

The InChIKey is LYGWGCZJFVDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O/c1-17-32-33-25(36-17)21-15-20(6-7-23(21)35-12-10-34(2)11-13-35)30-26-29-16-22(27)24(31-26)19-5-3-4-18(14-19)8-9-28/h3-7,14-16H,8,10-13H2,1-2H3,(H,29,30,31).

What are the key properties of 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?

2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile has a molecular weight of 500.99 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-chloro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 73347511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).