tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C65H65F4N9O8 — CID 159189708

About tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 159189708) has the molecular formula C65H65F4N9O8 and a molecular weight of 1176.28 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 159189708
• Molecular Formula: C65H65F4N9O8
• Molecular Weight: 1176.28 g/mol
• Exact Mass: 1175.49
• IUPAC Name: tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CN1CCCC(C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C1=O.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1
• InChI: InChI=1S/C39H41F2N5O6.C26H24F2N4O2/c1-38(2,3)52-37(49)46-18-17-44(5)36(48)39(46,4)25-14-11-23(12-15-25)19-29-33-30(43-34(42-29)32-27(40)9-8-10-28(32)41)22-45(35(33)47)21-24-13-16-26(50-6)20-31(24)51-7;1-26(11-4-12-32(2)25(26)34)16-9-7-15(8-10-16)13-19-22-20(14-29-24(22)33)31-23(30-19)21-17(27)5-3-6-18(21)28/h8-16,20H,17-19,21-22H2,1-7H3;3,5-10H,4,11-14H2,1-2H3,(H,29,33)
• InChIKey: KNXVZEYBRKPFQC-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 189.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.28
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 159189708) is tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CN1CCCC(C)(c2ccc(Cc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)C1=O.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)C(=O)N(C)CCN5C(=O)OC(C)(C)C)cc4)c3C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is KNXVZEYBRKPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N5O6.C26H24F2N4O2/c1-38(2,3)52-37(49)46-18-17-44(5)36(48)39(46,4)25-14-11-23(12-15-25)19-29-33-30(43-34(42-29)32-27(40)9-8-10-28(32)41)22-45(35(33)47)21-24-13-16-26(50-6)20-31(24)51-7;1-26(11-4-12-32(2)25(26)34)16-9-7-15(8-10-16)13-19-22-20(14-29-24(22)33)31-23(30-19)21-17(27)5-3-6-18(21)28/h8-16,20H,17-19,21-22H2,1-7H3;3,5-10H,4,11-14H2,1-2H3,(H,29,33).

What are the key properties of tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?

tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 1176.28 g/mol, XLogP of 9.88, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-4-yl]methyl]phenyl]-2,4-dimethyl-3-oxopiperazine-1-carboxylate;2-(2,6-difluorophenyl)-4-[[4-(1,3-dimethyl-2-oxopiperidin-3-yl)phenyl]methyl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 159189708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).