3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

C31H30N8O — CID 135272935

About 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 135272935) has the molecular formula C31H30N8O and a molecular weight of 530.64 g/mol. Its IUPAC name is 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
• PubChem CID: 135272935
• Molecular Formula: C31H30N8O
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.25
• IUPAC Name: 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
• SMILES: COCC(Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(C)C)n3)nn2)n1)c1ccccc1
• InChI: InChI=1S/C31H30N8O/c1-21(2)26-14-8-13-25(33-26)18-39-19-29(37-38-39)28-16-27(24-12-7-9-22(15-24)17-32)34-31(35-28)36-30(20-40-3)23-10-5-4-6-11-23/h4-16,19,21,30H,18,20H2,1-3H3,(H,34,35,36)
• InChIKey: CKTCNRRHFBGFHP-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 114.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 135272935) is 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is COCC(Nc1nc(-c2cccc(C#N)c2)cc(-c2cn(Cc3cccc(C(C)C)n3)nn2)n1)c1ccccc1.

What is the InChIKey of 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

The InChIKey is CKTCNRRHFBGFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N8O/c1-21(2)26-14-8-13-25(33-26)18-39-19-29(37-38-39)28-16-27(24-12-7-9-22(15-24)17-32)34-31(35-28)36-30(20-40-3)23-10-5-4-6-11-23/h4-16,19,21,30H,18,20H2,1-3H3,(H,34,35,36).

What are the key properties of 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?

3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 530.64 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-methoxy-1-phenylethyl)amino]-6-[1-[(6-propan-2-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135272935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).