3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C₃₄H₃₅FN₈O₄ — CID 169490162

About 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490162) has the molecular formula C₃₄H₃₅FN₈O₄ and a molecular weight of 638.70 g/mol. Its IUPAC name is 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490162
• Molecular Formula: C₃₄H₃₅FN₈O₄
• Molecular Weight: 638.70 g/mol
• Exact Mass: 638.28
• IUPAC Name: 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccnc(N5CCCC5)n4)c3)c(F)c2)C(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1S/C34H35FN8O4/c1-22(2)42-21-26(32(45)43(34(42)46)20-23-8-4-3-5-9-23)31(44)38-24-10-11-28(27(35)18-24)47-25-12-14-36-30(19-25)39-29-13-15-37-33(40-29)41-16-6-7-17-41/h3-5,8-15,18-19,22,26H,6-7,16-17,20-21H2,1-2H3,(H,38,44)(H,36,37,39,40)
• InChIKey: QBNBZYUAJSWIHD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.70
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490162) is 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is CC(C)N1CC(C(=O)Nc2ccc(Oc3ccnc(Nc4ccnc(N5CCCC5)n4)c3)c(F)c2)C(=O)N(Cc2ccccc2)C1=O.

What is the InChIKey of 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is QBNBZYUAJSWIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O4/c1-22(2)42-21-26(32(45)43(34(42)46)20-23-8-4-3-5-9-23)31(44)38-24-10-11-28(27(35)18-24)47-25-12-14-36-30(19-25)39-29-13-15-37-33(40-29)41-16-6-7-17-41/h3-5,8-15,18-19,22,26H,6-7,16-17,20-21H2,1-2H3,(H,38,44)(H,36,37,39,40).

What are the key properties of 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 638.70 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-[3-fluoro-4-[[2-[(2-pyrrolidin-1-ylpyrimidin-4-yl)amino]-4-pyridinyl]oxy]phenyl]-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169490162 — identifiers, structure, computed properties (public domain)

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