1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

C31H31F2N7O5 — CID 162678301

About 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide

1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (PubChem CID 162678301) has the molecular formula C31H31F2N7O5 and a molecular weight of 619.63 g/mol. Its IUPAC name is 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• PubChem CID: 162678301
• Molecular Formula: C31H31F2N7O5
• Molecular Weight: 619.63 g/mol
• Exact Mass: 619.24
• IUPAC Name: 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide
• SMILES: COC[C@H](C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CCC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12
• InChI: InChI=1S/C31H31F2N7O5/c1-17(16-44-2)35-28-26-25(12-13-34-27(26)37-38-28)45-24-11-8-19(14-23(24)33)36-29(41)22-15-39(20-4-3-5-20)31(43)40(30(22)42)21-9-6-18(32)7-10-21/h6-14,17,20,22H,3-5,15-16H2,1-2H3,(H,36,41)(H2,34,35,37,38)/t17-,22?/m0/s1
• InChIKey: UFEAPSFLBQAQQV-LBOXEOMUSA-N
• XLogP: 5.05
• TPSA: 141.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The IUPAC name of 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide (CID 162678301) is 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide.

What is the SMILES notation for 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The canonical SMILES for 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is COC[C@H](C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CCC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12.

What is the InChIKey of 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

The InChIKey is UFEAPSFLBQAQQV-LBOXEOMUSA-N. The full InChI is InChI=1S/C31H31F2N7O5/c1-17(16-44-2)35-28-26-25(12-13-34-27(26)37-38-28)45-24-11-8-19(14-23(24)33)36-29(41)22-15-39(20-4-3-5-20)31(43)40(30(22)42)21-9-6-18(32)7-10-21/h6-14,17,20,22H,3-5,15-16H2,1-2H3,(H,36,41)(H2,34,35,37,38)/t17-,22?/m0/s1.

What are the key properties of 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide?

1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide has a molecular weight of 619.63 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-N-[3-fluoro-4-[[3-[[(2S)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162678301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).