1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane

C32H31IN8O4 — CID 158345919

About 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane (PubChem CID 158345919) has the molecular formula C32H31IN8O4 and a molecular weight of 719.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane
• PubChem CID: 158345919
• Molecular Formula: C32H31IN8O4
• Molecular Weight: 719.56 g/mol
• Exact Mass: 719.16
• IUPAC Name: 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ncnc4[nH]c(=O)cnc34)c3ccccc23)cc1.[2H]CI
• InChI: InChI=1S/C31H28N8O4.CH3I/c1-31(2,3)24-15-25(39(38-24)18-9-11-19(42-4)12-10-18)36-30(41)35-22-13-14-23(21-8-6-5-7-20(21)22)43-29-27-28(33-17-34-29)37-26(40)16-32-27;1-2/h5-17H,1-4H3,(H2,35,36,41)(H,33,34,37,40);1H3/i;1D
• InChIKey: GRSRNDRYZMKYKG-DIYDOPDJSA-N
• XLogP: 6.85
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.56
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane?

The IUPAC name of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane (CID 158345919) is 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ncnc4[nH]c(=O)cnc34)c3ccccc23)cc1.[2H]CI.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane?

The InChIKey is GRSRNDRYZMKYKG-DIYDOPDJSA-N. The full InChI is InChI=1S/C31H28N8O4.CH3I/c1-31(2,3)24-15-25(39(38-24)18-9-11-19(42-4)12-10-18)36-30(41)35-22-13-14-23(21-8-6-5-7-20(21)22)43-29-27-28(33-17-34-29)37-26(40)16-32-27;1-2/h5-17H,1-4H3,(H2,35,36,41)(H,33,34,37,40);1H3/i;1D.

What are the key properties of 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane?

1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane has a molecular weight of 719.56 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]-3-[4-[(7-oxo-8H-pteridin-4-yl)oxy]naphthalen-1-yl]urea;deuterio(iodo)methane is sourced from PubChem (CID 158345919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).