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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine

C61H74F4N14O5S — CID 158525947

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine (PubChem CID 158525947) has the molecular formula C61H74F4N14O5S and a molecular weight of 1191.41 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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine.

Molecular Properties

• Compound Name: 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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine
• PubChem CID: 158525947
• Molecular Formula: C61H74F4N14O5S
• Molecular Weight: 1191.41 g/mol
• Exact Mass: 1190.56
• IUPAC Name: 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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine
• SMILES: CCCN1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.CCCN1CCNCC1.Cc1ccc(C(=O)NC(C)C)cc1-c1nc(S(C)=O)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C30H35F2N7O2.C24H23F2N5O3S.C7H16N2/c1-5-11-37-12-14-38(15-13-37)29-35-25(21-16-20(10-9-19(21)4)28(40)34-18(2)3)22-17-33-30(41)39(27(22)36-29)26-23(31)7-6-8-24(26)32;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;1-2-5-9-6-3-8-4-7-9/h6-10,16,18H,5,11-15,17H2,1-4H3,(H,33,41)(H,34,40);5-10,12H,11H2,1-4H3,(H,27,33)(H,28,32);8H,2-7H2,1H3
• InChIKey: HMTYLHRIFNPEOZ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 213.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.41
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine?

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine (CID 158525947) 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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine.

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine?

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine is CCCN1CCN(c2nc(-c3cc(C(=O)NC(C)C)ccc3C)c3c(n2)N(c2c(F)cccc2F)C(=O)NC3)CC1.CCCN1CCNCC1.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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine?

The InChIKey is HMTYLHRIFNPEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2.C24H23F2N5O3S.C7H16N2/c1-5-11-37-12-14-38(15-13-37)29-35-25(21-16-20(10-9-19(21)4)28(40)34-18(2)3)22-17-33-30(41)39(27(22)36-29)26-23(31)7-6-8-24(26)32;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;1-2-5-9-6-3-8-4-7-9/h6-10,16,18H,5,11-15,17H2,1-4H3,(H,33,41)(H,34,40);5-10,12H,11H2,1-4H3,(H,27,33)(H,28,32);8H,2-7H2,1H3.

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine?

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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine has a molecular weight of 1191.41 g/mol, XLogP of 9.03, 14 rotatable bonds, 5 hydrogen bond donors, and 13 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-(4-propylpiperazin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide;1-propylpiperazine is sourced from PubChem (CID 158525947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).