6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C54H54FN9O5 — CID 91053333

About 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 91053333) has the molecular formula C54H54FN9O5 and a molecular weight of 928.08 g/mol. Its IUPAC name is 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
• PubChem CID: 91053333
• Molecular Formula: C54H54FN9O5
• Molecular Weight: 928.08 g/mol
• Exact Mass: 927.42
• IUPAC Name: 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(OCc4ccnc(-c5ccc(Cn6cc7c(=O)n(C)c(=O)n(CC(C)C)c7c6Nc6cccc(F)c6)cc5)c4)cc3)cc21
• InChI: InChI=1S/C54H54FN9O5/c1-34(2)27-63-46-32-62(49(57-41-12-8-7-9-13-41)47(46)52(66)60(6)53(63)67)30-37-17-21-43(22-18-37)69-33-38-23-24-56-45(25-38)39-19-15-36(16-20-39)29-61-31-44-48(50(61)58-42-14-10-11-40(55)26-42)64(28-35(3)4)54(68)59(5)51(44)65/h7-26,31-32,34-35,57-58H,27-30,33H2,1-6H3
• InChIKey: DODKKTMHTRNHSC-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 144.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.08
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?

The IUPAC name of 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 91053333) is 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is CC(C)Cn1c(=O)n(C)c(=O)c2c(Nc3ccccc3)n(Cc3ccc(OCc4ccnc(-c5ccc(Cn6cc7c(=O)n(C)c(=O)n(CC(C)C)c7c6Nc6cccc(F)c6)cc5)c4)cc3)cc21.

What is the InChIKey of 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?

The InChIKey is DODKKTMHTRNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54FN9O5/c1-34(2)27-63-46-32-62(49(57-41-12-8-7-9-13-41)47(46)52(66)60(6)53(63)67)30-37-17-21-43(22-18-37)69-33-38-23-24-56-45(25-38)39-19-15-36(16-20-39)29-61-31-44-48(50(61)58-42-14-10-11-40(55)26-42)64(28-35(3)4)54(68)59(5)51(44)65/h7-26,31-32,34-35,57-58H,27-30,33H2,1-6H3.

What are the key properties of 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?

6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 928.08 g/mol, XLogP of 8.99, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-[[4-[[5-anilino-3-methyl-1-(2-methylpropyl)-2,4-dioxopyrrolo[3,4-d]pyrimidin-6-yl]methyl]phenoxy]methyl]-2-pyridinyl]phenyl]methyl]-7-(3-fluoroanilino)-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 91053333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).