1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C37H38F2N4O4S — CID 161354810

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(C2CCC(O)CC2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C37H38F2N4O4S/c1-3-27(44)19-23-10-12-24(13-11-23)34-30(21-41(2)20-25-7-4-5-18-40-25)33-35(46)43(26-14-16-28(45)17-15-26)37(47)42(36(33)48-34)22-29-31(38)8-6-9-32(29)39/h4-13,18,26,28,45H,3,14-17,19-22H2,1-2H3
InChIKeyVOKAVLOORKAXHU-UHFFFAOYSA-N
MW672.80 g/mol
LogP6.24
Rot. Bonds11

About 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 161354810) has the molecular formula C37H38F2N4O4S and a molecular weight of 672.80 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID161354810
Molecular FormulaC37H38F2N4O4S
Molecular Weight672.80 g/mol
Exact Mass672.26
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(C2CCC(O)CC2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C37H38F2N4O4S/c1-3-27(44)19-23-10-12-24(13-11-23)34-30(21-41(2)20-25-7-4-5-18-40-25)33-35(46)43(26-14-16-28(45)17-15-26)37(47)42(36(33)48-34)22-29-31(38)8-6-9-32(29)39/h4-13,18,26,28,45H,3,14-17,19-22H2,1-2H3
InChIKeyVOKAVLOORKAXHU-UHFFFAOYSA-N
XLogP6.24
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.80
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 160889913
1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 147137757
6-[[[1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]-N-methylpyridine-3-carboxamide
CID 147572241
1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 146831840
1-[(2,6-difluorophenyl)methyl]-5-[[1-methoxypropan-2-yl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 147857762
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
CID 161451222
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388960
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903
3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11134824
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 149413023
ethyl 6-[[[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-methylamino]methyl]pyridine-2-carboxylate
CID 59000835
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)methyl]amino]methyl]-3-(4-methylphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 142270384

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 161354810) is 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is CCC(=O)Cc1ccc(-c2sc3c(c2CN(C)Cc2ccccn2)c(=O)n(C2CCC(O)CC2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is VOKAVLOORKAXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N4O4S/c1-3-27(44)19-23-10-12-24(13-11-23)34-30(21-41(2)20-25-7-4-5-18-40-25)33-35(46)43(26-14-16-28(45)17-15-26)37(47)42(36(33)48-34)22-29-31(38)8-6-9-32(29)39/h4-13,18,26,28,45H,3,14-17,19-22H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 672.80 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(4-hydroxycyclohexyl)-5-[[methyl(pyridin-2-ylmethyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 161354810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).