2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C31H37N5O6 — CID 66546093

About 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 66546093) has the molecular formula C31H37N5O6 and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 66546093
• Molecular Formula: C31H37N5O6
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.27
• IUPAC Name: 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CC(C)Oc1cccc(CCOc2nc(N)c3c(n2)OCCN(c2ccc(C4CCC(CC(=O)O)CC4)cc2)C3=O)n1
• InChI: InChI=1S/C31H37N5O6/c1-19(2)42-25-5-3-4-23(33-25)14-16-41-31-34-28(32)27-29(35-31)40-17-15-36(30(27)39)24-12-10-22(11-13-24)21-8-6-20(7-9-21)18-26(37)38/h3-5,10-13,19-21H,6-9,14-18H2,1-2H3,(H,37,38)(H2,32,34,35)
• InChIKey: HMCLQRCECKAMAL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 149.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 66546093) is 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is CC(C)Oc1cccc(CCOc2nc(N)c3c(n2)OCCN(c2ccc(C4CCC(CC(=O)O)CC4)cc2)C3=O)n1.

What is the InChIKey of 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is HMCLQRCECKAMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O6/c1-19(2)42-25-5-3-4-23(33-25)14-16-41-31-34-28(32)27-29(35-31)40-17-15-36(30(27)39)24-12-10-22(11-13-24)21-8-6-20(7-9-21)18-26(37)38/h3-5,10-13,19-21H,6-9,14-18H2,1-2H3,(H,37,38)(H2,32,34,35).

What are the key properties of 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 575.67 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-5-oxo-2-[2-(6-propan-2-yloxy-2-pyridinyl)ethoxy]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66546093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).