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

C41H40N8O4 — CID 135147831

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

(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135147831) has the molecular formula C41H40N8O4 and a molecular weight of 708.82 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 135147831
• Molecular Formula: C41H40N8O4
• Molecular Weight: 708.82 g/mol
• Exact Mass: 708.32
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: Cc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
• InChI: InChI=1S/C41H40N8O4/c1-24-30(6-4-8-32(24)39-47-35-15-26(14-28(17-42)37(35)53-39)19-49-13-11-41(3,22-49)40(51)52)31-7-5-9-33(25(31)2)46-38-36-34(44-23-45-38)16-27(18-43-36)20-48-12-10-29(50)21-48/h4-9,14-16,18,23,29,50H,10-13,19-22H2,1-3H3,(H,51,52)(H,44,45,46)/t29-,41-/m1/s1
• InChIKey: SCVYGONLMJTGQW-VVCHWHRISA-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 (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135147831) is (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(Nc2ncnc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C.

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

The InChIKey is SCVYGONLMJTGQW-VVCHWHRISA-N. The full InChI is InChI=1S/C41H40N8O4/c1-24-30(6-4-8-32(24)39-47-35-15-26(14-28(17-42)37(35)53-39)19-49-13-11-41(3,22-49)40(51)52)31-7-5-9-33(25(31)2)46-38-36-34(44-23-45-38)16-27(18-43-36)20-48-12-10-29(50)21-48/h4-9,14-16,18,23,29,50H,10-13,19-22H2,1-3H3,(H,51,52)(H,44,45,46)/t29-,41-/m1/s1.

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

(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-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 (3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).