3-cyclohexyl-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

C33H39FN8O4 — CID 169490165

About 3-cyclohexyl-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-cyclohexyl-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 169490165) has the molecular formula C33H39FN8O4 and a molecular weight of 630.73 g/mol. Its IUPAC name is 3-cyclohexyl-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-cyclohexyl-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: 169490165
• Molecular Formula: C33H39FN8O4
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.31
• IUPAC Name: 3-cyclohexyl-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(C2CCCCC2)C1=O
• InChI: InChI=1S/C33H39FN8O4/c1-21(2)41-20-25(31(44)42(33(41)45)23-8-4-3-5-9-23)30(43)37-22-10-11-27(26(34)18-22)46-24-12-14-35-29(19-24)38-28-13-15-36-32(39-28)40-16-6-7-17-40/h10-15,18-19,21,23,25H,3-9,16-17,20H2,1-2H3,(H,37,43)(H,35,36,38,39)
• InChIKey: OXSAZVPOMODADB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	5.71
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-cyclohexyl-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-cyclohexyl-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 169490165) is 3-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C2CCCCC2)C1=O.

What is the InChIKey of 3-cyclohexyl-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 OXSAZVPOMODADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN8O4/c1-21(2)41-20-25(31(44)42(33(41)45)23-8-4-3-5-9-23)30(43)37-22-10-11-27(26(34)18-22)46-24-12-14-35-29(19-24)38-28-13-15-36-32(39-28)40-16-6-7-17-40/h10-15,18-19,21,23,25H,3-9,16-17,20H2,1-2H3,(H,37,43)(H,35,36,38,39).

What are the key properties of 3-cyclohexyl-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-cyclohexyl-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 630.73 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-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 169490165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).