1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C29H28F2N8O6S2 — CID 175331177

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-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(NS(C)(=O)=O)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H28F2N8O6S2/c1-37(2)14-19-24-26(40)39(23-13-12-22(33-34-23)36-47(4,43)44)29(42)38(15-18-20(30)6-5-7-21(18)31)27(24)46-25(19)16-8-10-17(11-9-16)32-28(41)35-45-3/h5-13H,14-15H2,1-4H3,(H,33,36)(H2,32,35,41)
InChIKeyOLDXDCNXICIFTG-UHFFFAOYSA-N
MW686.72 g/mol
LogP3.11
Rot. Bonds10

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 175331177) has the molecular formula C29H28F2N8O6S2 and a molecular weight of 686.72 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID175331177
Molecular FormulaC29H28F2N8O6S2
Molecular Weight686.72 g/mol
Exact Mass686.15
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-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(NS(C)(=O)=O)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C29H28F2N8O6S2/c1-37(2)14-19-24-26(40)39(23-13-12-22(33-34-23)36-47(4,43)44)29(42)38(15-18-20(30)6-5-7-21(18)31)27(24)46-25(19)16-8-10-17(11-9-16)32-28(41)35-45-3/h5-13H,14-15H2,1-4H3,(H,33,36)(H2,32,35,41)
InChIKeyOLDXDCNXICIFTG-UHFFFAOYSA-N
XLogP3.11
TPSA169.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 175331177) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-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(NS(C)(=O)=O)nn2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is OLDXDCNXICIFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N8O6S2/c1-37(2)14-19-24-26(40)39(23-13-12-22(33-34-23)36-47(4,43)44)29(42)38(15-18-20(30)6-5-7-21(18)31)27(24)46-25(19)16-8-10-17(11-9-16)32-28(41)35-45-3/h5-13H,14-15H2,1-4H3,(H,33,36)(H2,32,35,41).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 686.72 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(methanesulfonamido)pyridazin-3-yl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 175331177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).