1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H42N8O4 — CID 139529745

About 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 139529745) has the molecular formula C42H42N8O4 and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 139529745
• Molecular Formula: C42H42N8O4
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.33
• IUPAC Name: 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CCC(C)(O)C3)cc2n1
• InChI: InChI=1S/C42H42N8O4/c1-24-31(7-5-9-33(24)40-48-36-16-27(15-30(18-43)38(36)54-40)20-49-13-11-29(22-49)41(51)52)32-8-6-10-34(25(32)2)47-39-37-35(45-26(3)46-39)17-28(19-44-37)21-50-14-12-42(4,53)23-50/h5-10,15-17,19,29,53H,11-14,20-23H2,1-4H3,(H,51,52)(H,45,46,47)
• InChIKey: RBIRYSWFJHPWOM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 139529745) is 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)C6)cc(C#N)c5o4)c3C)c2C)c2ncc(CN3CCC(C)(O)C3)cc2n1.

What is the InChIKey of 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is RBIRYSWFJHPWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N8O4/c1-24-31(7-5-9-33(24)40-48-36-16-27(15-30(18-43)38(36)54-40)20-49-13-11-29(22-49)41(51)52)32-8-6-10-34(25(32)2)47-39-37-35(45-26(3)46-39)17-28(19-44-37)21-50-14-12-42(4,53)23-50/h5-10,15-17,19,29,53H,11-14,20-23H2,1-4H3,(H,51,52)(H,45,46,47).

What are the key properties of 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 722.85 g/mol, XLogP of 6.90, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).