1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

C34H36F2N6O5S — CID 68894497

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 68894497) has the molecular formula C34H36F2N6O5S and a molecular weight of 678.76 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• PubChem CID: 68894497
• Molecular Formula: C34H36F2N6O5S
• Molecular Weight: 678.76 g/mol
• Exact Mass: 678.24
• IUPAC Name: 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
• SMILES: CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOCC)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1
• InChI: InChI=1S/C34H36F2N6O5S/c1-5-37-33(44)39-22-12-10-21(11-13-22)30-25(19-40(3)16-17-47-6-2)29-31(43)42(23-14-15-28(46-4)38-18-23)34(45)41(32(29)48-30)20-24-26(35)8-7-9-27(24)36/h7-15,18H,5-6,16-17,19-20H2,1-4H3,(H2,37,39,44)
• InChIKey: CQJNDDRUHUWGMK-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 119.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.76
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 68894497) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCOCC)c(=O)n(-c2ccc(OC)nc2)c(=O)n3Cc2c(F)cccc2F)cc1.

What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

The InChIKey is CQJNDDRUHUWGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O5S/c1-5-37-33(44)39-22-12-10-21(11-13-22)30-25(19-40(3)16-17-47-6-2)29-31(43)42(23-14-15-28(46-4)38-18-23)34(45)41(32(29)48-30)20-24-26(35)8-7-9-27(24)36/h7-15,18H,5-6,16-17,19-20H2,1-4H3,(H2,37,39,44).

What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 678.76 g/mol, XLogP of 5.22, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 68894497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).