5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

C39H34F2N10O5 — CID 176870558

About 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione

5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 176870558) has the molecular formula C39H34F2N10O5 and a molecular weight of 760.76 g/mol. Its IUPAC name is 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
• PubChem CID: 176870558
• Molecular Formula: C39H34F2N10O5
• Molecular Weight: 760.76 g/mol
• Exact Mass: 760.27
• IUPAC Name: 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
• SMILES: COCCn1c(=O)c2ncc(Nc3ccc(N4CCN(C(=O)c5cc(Cn6c(=O)[nH]c(=O)c7c(F)cccc76)ccc5F)CC4)cc3)nc2n1-c1ccncc1
• InChI: InChI=1S/C39H34F2N10O5/c1-56-20-19-50-38(54)34-35(51(50)27-11-13-42-14-12-27)45-32(22-43-34)44-25-6-8-26(9-7-25)47-15-17-48(18-16-47)37(53)28-21-24(5-10-29(28)40)23-49-31-4-2-3-30(41)33(31)36(52)46-39(49)55/h2-14,21-22H,15-20,23H2,1H3,(H,44,45)(H,46,52,55)
• InChIKey: VECKBHDQMDGUDF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 165.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.76
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?

The IUPAC name of 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (CID 176870558) is 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione.

What is the SMILES notation for 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?

The canonical SMILES for 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is COCCn1c(=O)c2ncc(Nc3ccc(N4CCN(C(=O)c5cc(Cn6c(=O)[nH]c(=O)c7c(F)cccc76)ccc5F)CC4)cc3)nc2n1-c1ccncc1.

What is the InChIKey of 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?

The InChIKey is VECKBHDQMDGUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N10O5/c1-56-20-19-50-38(54)34-35(51(50)27-11-13-42-14-12-27)45-32(22-43-34)44-25-6-8-26(9-7-25)47-15-17-48(18-16-47)37(53)28-21-24(5-10-29(28)40)23-49-31-4-2-3-30(41)33(31)36(52)46-39(49)55/h2-14,21-22H,15-20,23H2,1H3,(H,44,45)(H,46,52,55).

What are the key properties of 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione?

5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 760.76 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[[4-fluoro-3-[4-[4-[[2-(2-methoxyethyl)-3-oxo-1-pyridin-4-ylpyrazolo[3,4-b]pyrazin-6-yl]amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 176870558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).