N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C28H27F2N7O4 — CID 162678318

About N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 162678318) has the molecular formula C28H27F2N7O4 and a molecular weight of 563.57 g/mol. Its IUPAC name is N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 162678318
• Molecular Formula: C28H27F2N7O4
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: CCNc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12
• InChI: InChI=1S/C28H27F2N7O4/c1-4-31-24-23-22(11-12-32-25(23)35-34-24)41-21-10-7-17(13-20(21)30)33-26(38)19-14-36(15(2)3)28(40)37(27(19)39)18-8-5-16(29)6-9-18/h5-13,15,19H,4,14H2,1-3H3,(H,33,38)(H2,31,32,34,35)
• InChIKey: RHQGXRMEBZDOJH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 132.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 162678318) is N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CCNc1n[nH]c2nccc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)c12.

What is the InChIKey of N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is RHQGXRMEBZDOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O4/c1-4-31-24-23-22(11-12-32-25(23)35-34-24)41-21-10-7-17(13-20(21)30)33-26(38)19-14-36(15(2)3)28(40)37(27(19)39)18-8-5-16(29)6-9-18/h5-13,15,19H,4,14H2,1-3H3,(H,33,38)(H2,31,32,34,35).

What are the key properties of N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 563.57 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 162678318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).