N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C33H34F2N8O5 — CID 137256123

About N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 137256123) has the molecular formula C33H34F2N8O5 and a molecular weight of 660.68 g/mol. Its IUPAC name is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 137256123
• Molecular Formula: C33H34F2N8O5
• Molecular Weight: 660.68 g/mol
• Exact Mass: 660.26
• IUPAC Name: N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: [H]/N=C/C=C1\NC=C(NC(=O)N2CCN(C)CC2)C=C1Oc1ccc(NC(=O)c2cn(C(C)C)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F
• InChI: InChI=1S/C33H34F2N8O5/c1-20(2)42-19-25(31(45)43(33(42)47)24-7-4-21(34)5-8-24)30(44)38-22-6-9-28(26(35)16-22)48-29-17-23(18-37-27(29)10-11-36)39-32(46)41-14-12-40(3)13-15-41/h4-11,16-20,36-37H,12-15H2,1-3H3,(H,38,44)(H,39,46)/b27-10-,36-11+
• InChIKey: NWXDMIZXTNANRV-SKRGTFCUSA-N
• XLogP: 3.31
• TPSA: 153.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.68
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 137256123) is N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is [H]/N=C/C=C1\NC=C(NC(=O)N2CCN(C)CC2)C=C1Oc1ccc(NC(=O)c2cn(C(C)C)c(=O)n(-c3ccc(F)cc3)c2=O)cc1F.

What is the InChIKey of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is NWXDMIZXTNANRV-SKRGTFCUSA-N. The full InChI is InChI=1S/C33H34F2N8O5/c1-20(2)42-19-25(31(45)43(33(42)47)24-7-4-21(34)5-8-24)30(44)38-22-6-9-28(26(35)16-22)48-29-17-23(18-37-27(29)10-11-36)39-32(46)41-14-12-40(3)13-15-41/h4-11,16-20,36-37H,12-15H2,1-3H3,(H,38,44)(H,39,46)/b27-10-,36-11+.

What are the key properties of N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 660.68 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[(2Z)-2-(2-iminoethylidene)-5-[(4-methylpiperazine-1-carbonyl)amino]-1H-pyridin-3-yl]oxy]phenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 137256123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).