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

C41H42N8O4 — CID 139529815

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

1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 139529815) has the molecular formula C41H42N8O4 and a molecular weight of 710.84 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 139529815
• Molecular Formula: C41H42N8O4
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.33
• IUPAC Name: 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)CC6)cc(C#N)c5o4)c3C)c2C)c2ncc(CNCC(C)O)cc2n1
• InChI: InChI=1S/C41H42N8O4/c1-23(50)19-43-20-28-17-35-37(44-21-28)39(46-26(4)45-35)47-34-10-6-8-32(25(34)3)31-7-5-9-33(24(31)2)40-48-36-16-27(15-30(18-42)38(36)53-40)22-49-13-11-29(12-14-49)41(51)52/h5-10,15-17,21,23,29,43,50H,11-14,19-20,22H2,1-4H3,(H,51,52)(H,45,46,47)
• InChIKey: MSVVAVYEUNATQL-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 173.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 139529815) is 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1nc(Nc2cccc(-c3cccc(-c4nc5cc(CN6CCC(C(=O)O)CC6)cc(C#N)c5o4)c3C)c2C)c2ncc(CNCC(C)O)cc2n1.

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

The InChIKey is MSVVAVYEUNATQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O4/c1-23(50)19-43-20-28-17-35-37(44-21-28)39(46-26(4)45-35)47-34-10-6-8-32(25(34)3)31-7-5-9-33(24(31)2)40-48-36-16-27(15-30(18-42)38(36)53-40)22-49-13-11-29(12-14-49)41(51)52/h5-10,15-17,21,23,29,43,50H,11-14,19-20,22H2,1-4H3,(H,51,52)(H,45,46,47).

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

1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid has a molecular weight of 710.84 g/mol, XLogP of 6.81, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-cyano-2-[3-[3-[[7-[(2-hydroxypropylamino)methyl]-2-methylpyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 139529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).