1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

C35H36F2N6O6S2 — CID 59000909

IUPAC1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C[C@@H]2CCCN2S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H36F2N6O6S2/c1-40(19-25-11-8-18-42(25)51(3,47)48)20-27-30-32(44)43(24-9-5-4-6-10-24)35(46)41(21-26-28(36)12-7-13-29(26)37)33(30)50-31(27)22-14-16-23(17-15-22)38-34(45)39-49-2/h4-7,9-10,12-17,25H,8,11,18-21H2,1-3H3,(H2,38,39,45)/t25-/m0/s1
InChIKeyBKCUSGCXXIDTDB-VWLOTQADSA-N
MW738.84 g/mol
LogP4.75
Rot. Bonds11

About 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (PubChem CID 59000909) has the molecular formula C35H36F2N6O6S2 and a molecular weight of 738.84 g/mol. Its IUPAC name is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.

Molecular Properties

Compound Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
PubChem CID59000909
Molecular FormulaC35H36F2N6O6S2
Molecular Weight738.84 g/mol
Exact Mass738.21
IUPAC Name1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
SMILESCONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C[C@@H]2CCCN2S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C35H36F2N6O6S2/c1-40(19-25-11-8-18-42(25)51(3,47)48)20-27-30-32(44)43(24-9-5-4-6-10-24)35(46)41(21-26-28(36)12-7-13-29(26)37)33(30)50-31(27)22-14-16-23(17-15-22)38-34(45)39-49-2/h4-7,9-10,12-17,25H,8,11,18-21H2,1-3H3,(H2,38,39,45)/t25-/m0/s1
InChIKeyBKCUSGCXXIDTDB-VWLOTQADSA-N
XLogP4.75
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.84
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The IUPAC name of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea (CID 59000909) is 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea.
What is the SMILES notation for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The canonical SMILES for 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C[C@@H]2CCCN2S(C)(=O)=O)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
The InChIKey is BKCUSGCXXIDTDB-VWLOTQADSA-N. The full InChI is InChI=1S/C35H36F2N6O6S2/c1-40(19-25-11-8-18-42(25)51(3,47)48)20-27-30-32(44)43(24-9-5-4-6-10-24)35(46)41(21-26-28(36)12-7-13-29(26)37)33(30)50-31(27)22-14-16-23(17-15-22)38-34(45)39-49-2/h4-7,9-10,12-17,25H,8,11,18-21H2,1-3H3,(H2,38,39,45)/t25-/m0/s1.
What are the key properties of 1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea?
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea has a molecular weight of 738.84 g/mol, XLogP of 4.75, 11 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-[[methyl-[[(2S)-1-methylsulfonylpyrrolidin-2-yl]methyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea is sourced from PubChem (CID 59000909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).