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

C₃₇H₃₀F₂N₁₀O₄ — CID 176870553

About 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (PubChem CID 176870553) has the molecular formula C₃₇H₃₀F₂N₁₀O₄ and a molecular weight of 716.71 g/mol. Its IUPAC name is 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
• PubChem CID: 176870553
• Molecular Formula: C₃₇H₃₀F₂N₁₀O₄
• Molecular Weight: 716.71 g/mol
• Exact Mass: 716.24
• IUPAC Name: 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione
• SMILES: Cn1c(=O)c2ncc(Nc3ccc(N4CCN(C(=O)c5cc(Cn6c(=O)[nH]c(=O)c7c(F)cccc76)ccc5F)CC4)cc3)nc2n1-c1ccccn1
• InChI: InChI=1S/C37H30F2N10O4/c1-45-36(52)32-33(49(45)30-7-2-3-14-40-30)43-29(20-41-32)42-23-9-11-24(12-10-23)46-15-17-47(18-16-46)35(51)25-19-22(8-13-26(25)38)21-48-28-6-4-5-27(39)31(28)34(50)44-37(48)53/h2-14,19-20H,15-18,21H2,1H3,(H,42,43)(H,44,50,53)
• InChIKey: LFHWFHVQQVWNHI-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 156.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione (CID 176870553) is 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is Cn1c(=O)c2ncc(Nc3ccc(N4CCN(C(=O)c5cc(Cn6c(=O)[nH]c(=O)c7c(F)cccc76)ccc5F)CC4)cc3)nc2n1-c1ccccn1.

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

The InChIKey is LFHWFHVQQVWNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F2N10O4/c1-45-36(52)32-33(49(45)30-7-2-3-14-40-30)43-29(20-41-32)42-23-9-11-24(12-10-23)46-15-17-47(18-16-46)35(51)25-19-22(8-13-26(25)38)21-48-28-6-4-5-27(39)31(28)34(50)44-37(48)53/h2-14,19-20H,15-18,21H2,1H3,(H,42,43)(H,44,50,53).

What are the key properties of 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-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-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione has a molecular weight of 716.71 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-1-[[4-fluoro-3-[4-[4-[(2-methyl-3-oxo-1-pyridin-2-ylpyrazolo[3,4-b]pyrazin-6-yl)amino]phenyl]piperazine-1-carbonyl]phenyl]methyl]quinazoline-2,4-dione is sourced from PubChem (CID 176870553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176870553 — identifiers, structure, computed properties (public domain)

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