4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid

C31H41N5O6 — CID 90987585

About 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid

4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 90987585) has the molecular formula C31H41N5O6 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
• PubChem CID: 90987585
• Molecular Formula: C31H41N5O6
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.31
• IUPAC Name: 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid
• SMILES: NC1=Nc2cnc(Oc3ccccc3)cc2CN1C(CCC(=O)N(CCO)C1CCC(C(=O)O)CC1)C1CCOCC1
• InChI: InChI=1S/C31H41N5O6/c32-31-34-26-19-33-28(42-25-4-2-1-3-5-25)18-23(26)20-36(31)27(21-12-16-41-17-13-21)10-11-29(38)35(14-15-37)24-8-6-22(7-9-24)30(39)40/h1-5,18-19,21-22,24,27,37H,6-17,20H2,(H2,32,34)(H,39,40)
• InChIKey: FIFCFQWOICCRCQ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 150.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid (CID 90987585) is 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid is NC1=Nc2cnc(Oc3ccccc3)cc2CN1C(CCC(=O)N(CCO)C1CCC(C(=O)O)CC1)C1CCOCC1.

What is the InChIKey of 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?

The InChIKey is FIFCFQWOICCRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O6/c32-31-34-26-19-33-28(42-25-4-2-1-3-5-25)18-23(26)20-36(31)27(21-12-16-41-17-13-21)10-11-29(38)35(14-15-37)24-8-6-22(7-9-24)30(39)40/h1-5,18-19,21-22,24,27,37H,6-17,20H2,(H2,32,34)(H,39,40).

What are the key properties of 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid?

4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 579.70 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-4-(oxan-4-yl)butanoyl]-(2-hydroxyethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90987585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).