1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione

C32H33F2N5O4S — CID 90327862

About 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 90327862) has the molecular formula C32H33F2N5O4S and a molecular weight of 621.71 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 90327862
• Molecular Formula: C32H33F2N5O4S
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: CONc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(CC(C)O)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C32H33F2N5O4S/c1-20(40)17-38-30(41)28-25(18-37(2)16-14-22-7-4-5-15-35-22)29(21-10-12-23(13-11-21)36-43-3)44-31(28)39(32(38)42)19-24-26(33)8-6-9-27(24)34/h4-13,15,20,36,40H,14,16-19H2,1-3H3
• InChIKey: GTSXBUHIWWETLS-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 90327862) is 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione is CONc1ccc(-c2sc3c(c2CN(C)CCc2ccccn2)c(=O)n(CC(C)O)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is GTSXBUHIWWETLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O4S/c1-20(40)17-38-30(41)28-25(18-37(2)16-14-22-7-4-5-15-35-22)29(21-10-12-23(13-11-21)36-43-3)44-31(28)39(32(38)42)19-24-26(33)8-6-9-27(24)34/h4-13,15,20,36,40H,14,16-19H2,1-3H3.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 621.71 g/mol, XLogP of 4.64, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxypropyl)-6-[4-(methoxyamino)phenyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 90327862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).