1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

C40H44F2N6O6S — CID 10290430

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCCC2=O)c(=O)n(-c2ccc(OCCOC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C40H44F2N6O6S/c1-4-43-39(51)44-27-13-11-26(12-14-27)36-31(24-45(2)20-21-46-19-6-5-10-34(46)49)35-37(50)48(28-15-17-29(18-16-28)54-23-22-53-3)40(52)47(38(35)55-36)25-30-32(41)8-7-9-33(30)42/h7-9,11-18H,4-6,10,19-25H2,1-3H3,(H2,43,44,51)
InChIKeyZAHWUBVPZNWOFN-UHFFFAOYSA-N
MW774.89 g/mol
LogP5.82
Rot. Bonds15

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 10290430) has the molecular formula C40H44F2N6O6S and a molecular weight of 774.89 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
PubChem CID10290430
Molecular FormulaC40H44F2N6O6S
Molecular Weight774.89 g/mol
Exact Mass774.30
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCCC2=O)c(=O)n(-c2ccc(OCCOC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C40H44F2N6O6S/c1-4-43-39(51)44-27-13-11-26(12-14-27)36-31(24-45(2)20-21-46-19-6-5-10-34(46)49)35-37(50)48(28-15-17-29(18-16-28)54-23-22-53-3)40(52)47(38(35)55-36)25-30-32(41)8-7-9-33(30)42/h7-9,11-18H,4-6,10,19-25H2,1-3H3,(H2,43,44,51)
InChIKeyZAHWUBVPZNWOFN-UHFFFAOYSA-N
XLogP5.82
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.89
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 10290430) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-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]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2sc3c(c2CN(C)CCN2CCCCC2=O)c(=O)n(-c2ccc(OCCOC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The InChIKey is ZAHWUBVPZNWOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N6O6S/c1-4-43-39(51)44-27-13-11-26(12-14-27)36-31(24-45(2)20-21-46-19-6-5-10-34(46)49)35-37(50)48(28-15-17-29(18-16-28)54-23-22-53-3)40(52)47(38(35)55-36)25-30-32(41)8-7-9-33(30)42/h7-9,11-18H,4-6,10,19-25H2,1-3H3,(H2,43,44,51).
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 774.89 g/mol, XLogP of 5.82, 15 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]-3-[4-(2-methoxyethoxy)phenyl]-5-[[methyl-[2-(2-oxopiperidin-1-yl)ethyl]amino]methyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 10290430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).