[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea

C28H27F2N9O5 — CID 139465139

About [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea

[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea (PubChem CID 139465139) has the molecular formula C28H27F2N9O5 and a molecular weight of 607.58 g/mol. Its IUPAC name is [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea.

Molecular Properties

• Compound Name: [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea
• PubChem CID: 139465139
• Molecular Formula: C28H27F2N9O5
• Molecular Weight: 607.58 g/mol
• Exact Mass: 607.21
• IUPAC Name: [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea
• SMILES: COc1ccc(-n2c(=O)c3c(CN(C)C)n(-c4ccc(CONC(N)=O)cc4)nc3n(Cc3c(F)cccc3F)c2=O)nn1
• InChI: InChI=1S/C28H27F2N9O5/c1-36(2)14-21-24-25(34-39(21)17-9-7-16(8-10-17)15-44-35-27(31)41)37(13-18-19(29)5-4-6-20(18)30)28(42)38(26(24)40)22-11-12-23(43-3)33-32-22/h4-12H,13-15H2,1-3H3,(H3,31,35,41)
• InChIKey: DHITZEXVYNBIJU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 164.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.58
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea?

The IUPAC name of [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea (CID 139465139) is [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea.

What is the SMILES notation for [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea?

The canonical SMILES for [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea is COc1ccc(-n2c(=O)c3c(CN(C)C)n(-c4ccc(CONC(N)=O)cc4)nc3n(Cc3c(F)cccc3F)c2=O)nn1.

What is the InChIKey of [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea?

The InChIKey is DHITZEXVYNBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N9O5/c1-36(2)14-21-24-25(34-39(21)17-9-7-16(8-10-17)15-44-35-27(31)41)37(13-18-19(29)5-4-6-20(18)30)28(42)38(26(24)40)22-11-12-23(43-3)33-32-22/h4-12H,13-15H2,1-3H3,(H3,31,35,41).

What are the key properties of [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea?

[4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea has a molecular weight of 607.58 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-[(2,6-difluorophenyl)methyl]-3-[(dimethylamino)methyl]-5-(6-methoxypyridazin-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-2-yl]phenyl]methoxyurea is sourced from PubChem (CID 139465139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).