6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

C28H27F2N7O2S — CID 166067631

IUPAC6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(N(C)C)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C28H27F2N7O2S/c1-34(2)14-19-24-26(38)37(23-13-12-22(32-33-23)35(3)4)28(39)36(15-18-20(29)6-5-7-21(18)30)27(24)40-25(19)16-8-10-17(31)11-9-16/h5-13H,14-15,31H2,1-4H3
InChIKeyMNPMWLWDUZRLHY-UHFFFAOYSA-N
MW563.63 g/mol
LogP3.71
Rot. Bonds7

About 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 166067631) has the molecular formula C28H27F2N7O2S and a molecular weight of 563.63 g/mol. Its IUPAC name is 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID166067631
Molecular FormulaC28H27F2N7O2S
Molecular Weight563.63 g/mol
Exact Mass563.19
IUPAC Name6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(N(C)C)nn1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C28H27F2N7O2S/c1-34(2)14-19-24-26(38)37(23-13-12-22(32-33-23)35(3)4)28(39)36(15-18-20(29)6-5-7-21(18)30)27(24)40-25(19)16-8-10-17(31)11-9-16/h5-13H,14-15,31H2,1-4H3
InChIKeyMNPMWLWDUZRLHY-UHFFFAOYSA-N
XLogP3.71
TPSA102.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (CID 166067631) is 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is CN(C)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccc(N(C)C)nn1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MNPMWLWDUZRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O2S/c1-34(2)14-19-24-26(38)37(23-13-12-22(32-33-23)35(3)4)28(39)36(15-18-20(29)6-5-7-21(18)30)27(24)40-25(19)16-8-10-17(31)11-9-16/h5-13H,14-15,31H2,1-4H3.
What are the key properties of 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?
6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 563.63 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-[6-(dimethylamino)pyridazin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 166067631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).