3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C55H60F4N12O5S — CID 159266970

IUPAC3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCCC(CC)N1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)C1.Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H37F2N7O2.C24H23F2N5O3S/c1-6-21(7-2)38-13-14-39(17-38)30-36-26(22-15-20(12-11-19(22)5)29(41)35-18(3)4)23-16-34-31(42)40(28(23)37-30)27-24(32)9-8-10-25(27)33;1-12(2)28-22(32)14-9-8-13(3)15(10-14)19-16-11-27-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(4)34/h8-12,15,18,21H,6-7,13-14,16-17H2,1-5H3,(H,34,42)(H,35,41);5-10,12H,11H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyKXFQDYMTKFGPJT-UHFFFAOYSA-N
MW1077.22 g/mol
LogP9.46
Rot. Bonds13

About 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 159266970) has the molecular formula C55H60F4N12O5S and a molecular weight of 1077.22 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
PubChem CID159266970
Molecular FormulaC55H60F4N12O5S
Molecular Weight1077.22 g/mol
Exact Mass1076.45
IUPAC Name3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
SMILESCCC(CC)N1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)C1.Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
InChIInChI=1S/C31H37F2N7O2.C24H23F2N5O3S/c1-6-21(7-2)38-13-14-39(17-38)30-36-26(22-15-20(12-11-19(22)5)29(41)35-18(3)4)23-16-34-31(42)40(28(23)37-30)27-24(32)9-8-10-25(27)33;1-12(2)28-22(32)14-9-8-13(3)15(10-14)19-16-11-27-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(4)34/h8-12,15,18,21H,6-7,13-14,16-17H2,1-5H3,(H,34,42)(H,35,41);5-10,12H,11H2,1-4H3,(H,27,33)(H,28,32)
InChIKeyKXFQDYMTKFGPJT-UHFFFAOYSA-N
XLogP9.46
TPSA197.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.22
LogP ≤ 59.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 159266970) is 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is CCC(CC)N1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)C1.Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F.
What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is KXFQDYMTKFGPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2.C24H23F2N5O3S/c1-6-21(7-2)38-13-14-39(17-38)30-36-26(22-15-20(12-11-19(22)5)29(41)35-18(3)4)23-16-34-31(42)40(28(23)37-30)27-24(32)9-8-10-25(27)33;1-12(2)28-22(32)14-9-8-13(3)15(10-14)19-16-11-27-24(33)31(20-17(25)6-5-7-18(20)26)21(16)30-23(29-19)35(4)34/h8-12,15,18,21H,6-7,13-14,16-17H2,1-5H3,(H,34,42)(H,35,41);5-10,12H,11H2,1-4H3,(H,27,33)(H,28,32).
What are the key properties of 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?
3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 1077.22 g/mol, XLogP of 9.46, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2,6-difluorophenyl)-2-methylsulfinyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;3-[8-(2,6-difluorophenyl)-7-oxo-2-(3-pentan-3-ylimidazolidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 159266970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).