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

C29H27F2N7O5 — CID 162678293

About 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 162678293) has the molecular formula C29H27F2N7O5 and a molecular weight of 591.58 g/mol. Its IUPAC name is 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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: 162678293
• Molecular Formula: C29H27F2N7O5
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.20
• IUPAC Name: 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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: C[C@@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12
• InChI: InChI=1S/C29H27F2N7O5/c1-15(14-39)33-26-24-23(10-11-32-25(24)35-36-26)43-22-9-4-17(12-21(22)31)34-27(40)20-13-37(18-7-8-18)29(42)38(28(20)41)19-5-2-16(30)3-6-19/h2-6,9-12,15,18,20,39H,7-8,13-14H2,1H3,(H,34,40)(H2,32,33,35,36)/t15-,20?/m0/s1
• InChIKey: PJBWJQNFCCXVOK-OOJLDXBWSA-N
• XLogP: 4.01
• TPSA: 152.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 162678293) is 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 C[C@@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C5CC5)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12.

What is the InChIKey of 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 PJBWJQNFCCXVOK-OOJLDXBWSA-N. The full InChI is InChI=1S/C29H27F2N7O5/c1-15(14-39)33-26-24-23(10-11-32-25(24)35-36-26)43-22-9-4-17(12-21(22)31)34-27(40)20-13-37(18-7-8-18)29(42)38(28(20)41)19-5-2-16(30)3-6-19/h2-6,9-12,15,18,20,39H,7-8,13-14H2,1H3,(H,34,40)(H2,32,33,35,36)/t15-,20?/m0/s1.

What are the key properties of 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 591.58 g/mol, XLogP of 4.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-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 162678293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).