2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C29H34N6O4 — CID 71557509

About 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71557509) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-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-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 71557509
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: Nc1nc(NCCCc2cccnc2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2
• InChI: InChI=1S/C29H34N6O4/c30-26-25-27(34-29(33-26)32-14-2-4-20-3-1-13-31-18-20)39-16-15-35(28(25)38)23-11-9-22(10-12-23)21-7-5-19(6-8-21)17-24(36)37/h1,3,9-13,18-19,21H,2,4-8,14-17H2,(H,36,37)(H3,30,32,33,34)
• InChIKey: QWGYYKIBPMJUEV-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-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-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71557509) is 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-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-(3-pyridin-3-ylpropylamino)-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-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is Nc1nc(NCCCc2cccnc2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2.

What is the InChIKey of 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is QWGYYKIBPMJUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c30-26-25-27(34-29(33-26)32-14-2-4-20-3-1-13-31-18-20)39-16-15-35(28(25)38)23-11-9-22(10-12-23)21-7-5-19(6-8-21)17-24(36)37/h1,3,9-13,18-19,21H,2,4-8,14-17H2,(H,36,37)(H3,30,32,33,34).

What are the key properties of 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 530.63 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-5-oxo-2-(3-pyridin-3-ylpropylamino)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71557509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).