N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

C36H38F2N8O6S — CID 169490189

About N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide

N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (PubChem CID 169490189) has the molecular formula C36H38F2N8O6S and a molecular weight of 748.81 g/mol. Its IUPAC name is N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• PubChem CID: 169490189
• Molecular Formula: C36H38F2N8O6S
• Molecular Weight: 748.81 g/mol
• Exact Mass: 748.26
• IUPAC Name: N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide
• SMILES: Cc1cc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc(N2CCN(S(C)(=O)=O)CC2)c1
• InChI: InChI=1S/C36H38F2N8O6S/c1-22(2)45-21-28(35(48)46(36(45)49)26-8-5-24(37)6-9-26)34(47)40-25-7-10-30(29(38)19-25)52-27-11-12-39-31(20-27)41-32-17-23(3)18-33(42-32)43-13-15-44(16-14-43)53(4,50)51/h5-12,17-20,22,28H,13-16,21H2,1-4H3,(H,40,47)(H,39,41,42)
• InChIKey: LJZSFJRDUQWCCF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 157.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.81
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide (CID 169490189) is N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is Cc1cc(Nc2cc(Oc3ccc(NC(=O)C4CN(C(C)C)C(=O)N(c5ccc(F)cc5)C4=O)cc3F)ccn2)nc(N2CCN(S(C)(=O)=O)CC2)c1.

What is the InChIKey of N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

The InChIKey is LJZSFJRDUQWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N8O6S/c1-22(2)45-21-28(35(48)46(36(45)49)26-8-5-24(37)6-9-26)34(47)40-25-7-10-30(29(38)19-25)52-27-11-12-39-31(20-27)41-32-17-23(3)18-33(42-32)43-13-15-44(16-14-43)53(4,50)51/h5-12,17-20,22,28H,13-16,21H2,1-4H3,(H,40,47)(H,39,41,42).

What are the key properties of N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide?

N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide has a molecular weight of 748.81 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[2-[[4-methyl-6-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-yl-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 169490189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).