2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

C32H32N6O4 — CID 175993486

About 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide

2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (PubChem CID 175993486) has the molecular formula C32H32N6O4 and a molecular weight of 564.65 g/mol. Its IUPAC name is 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• PubChem CID: 175993486
• Molecular Formula: C32H32N6O4
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
• SMILES: O=C(Cn1c(-c2ccc(OC3COC3)cc2)ncc(NCCCc2ccccc2)c1=O)NCc1cc2cnccc2[nH]1
• InChI: InChI=1S/C32H32N6O4/c39-30(35-17-25-15-24-16-33-14-12-28(24)37-25)19-38-31(23-8-10-26(11-9-23)42-27-20-41-21-27)36-18-29(32(38)40)34-13-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-12,14-16,18,27,34,37H,4,7,13,17,19-21H2,(H,35,39)
• InChIKey: YTCBKKIPUCVLOS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	3.93
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-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide (CID 175993486) is 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is O=C(Cn1c(-c2ccc(OC3COC3)cc2)ncc(NCCCc2ccccc2)c1=O)NCc1cc2cnccc2[nH]1.

What is the InChIKey of 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

The InChIKey is YTCBKKIPUCVLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O4/c39-30(35-17-25-15-24-16-33-14-12-28(24)37-25)19-38-31(23-8-10-26(11-9-23)42-27-20-41-21-27)36-18-29(32(38)40)34-13-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-12,14-16,18,27,34,37H,4,7,13,17,19-21H2,(H,35,39).

What are the key properties of 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide?

2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide has a molecular weight of 564.65 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 175993486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).