1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C28H26F2N8O5S — CID 170269129

IUPAC1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cncc2F)cc1
InChIInChI=1S/C28H26F2N8O5S/c1-36(2)13-18-23-25(39)38(21-9-10-22(42-3)34-33-21)28(41)37(14-17-19(29)11-31-12-20(17)30)26(23)44-24(18)15-5-7-16(8-6-15)32-27(40)35-43-4/h5-12H,13-14H2,1-4H3,(H2,32,35,40)
InChIKeyOSDURSDXJXKAPQ-UHFFFAOYSA-N
MW624.63 g/mol
LogP3.15
Rot. Bonds9

About 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 170269129) has the molecular formula C28H26F2N8O5S and a molecular weight of 624.63 g/mol. Its IUPAC name is 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID170269129
Molecular FormulaC28H26F2N8O5S
Molecular Weight624.63 g/mol
Exact Mass624.17
IUPAC Name1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cncc2F)cc1
InChIInChI=1S/C28H26F2N8O5S/c1-36(2)13-18-23-25(39)38(21-9-10-22(42-3)34-33-21)28(41)37(14-17-19(29)11-31-12-20(17)30)26(23)44-24(18)15-5-7-16(8-6-15)32-27(40)35-43-4/h5-12H,13-14H2,1-4H3,(H2,32,35,40)
InChIKeyOSDURSDXJXKAPQ-UHFFFAOYSA-N
XLogP3.15
TPSA145.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.63
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 170269129) is 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cncc2F)cc1.
What is the InChIKey of 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is OSDURSDXJXKAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N8O5S/c1-36(2)13-18-23-25(39)38(21-9-10-22(42-3)34-33-21)28(41)37(14-17-19(29)11-31-12-20(17)30)26(23)44-24(18)15-5-7-16(8-6-15)32-27(40)35-43-4/h5-12H,13-14H2,1-4H3,(H2,32,35,40).
What are the key properties of 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 624.63 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(3,5-difluoro-4-pyridinyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 170269129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).