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

C41H40N8O4 — CID 135147828

About 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (PubChem CID 135147828) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 135147828
• Molecular Formula: C41H40N8O4
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.32
• IUPAC Name: 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(Nc2ncnc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C41H40N8O4/c1-24-31(5-3-7-33(24)40-47-36-16-26(15-29(18-42)38(36)53-40)20-48-12-9-28(10-13-48)41(51)52)32-6-4-8-34(25(32)2)46-39-37-35(44-23-45-39)17-27(19-43-37)21-49-14-11-30(50)22-49/h3-8,15-17,19,23,28,30,50H,9-14,20-22H2,1-2H3,(H,51,52)(H,44,45,46)
• InChIKey: PRMBMMRBXKKNHZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.82
LogP ≤ 5	6.60
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-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid (CID 135147828) is 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid is Cc1c(Nc2ncnc3cc(CN4CCC(O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CCC(C(=O)O)CC4)cc(C#N)c3o2)c1C.

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

The InChIKey is PRMBMMRBXKKNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8O4/c1-24-31(5-3-7-33(24)40-47-36-16-26(15-29(18-42)38(36)53-40)20-48-12-9-28(10-13-48)41(51)52)32-6-4-8-34(25(32)2)46-39-37-35(44-23-45-39)17-27(19-43-37)21-49-14-11-30(50)22-49/h3-8,15-17,19,23,28,30,50H,9-14,20-22H2,1-2H3,(H,51,52)(H,44,45,46).

What are the key properties of 1-[[7-cyano-2-[3-[3-[[7-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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-[(3-hydroxypyrrolidin-1-yl)methyl]pyrido[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 708.82 g/mol, XLogP of 6.60, 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-hydroxypyrrolidin-1-yl)methyl]pyrido[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 135147828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).