N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

C33H32F2N6O4 — CID 169150212

About N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide

N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 169150212) has the molecular formula C33H32F2N6O4 and a molecular weight of 614.65 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 169150212
• Molecular Formula: C33H32F2N6O4
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.25
• IUPAC Name: N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(N)c3C#CC3CCN(C)CC3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C33H32F2N6O4/c1-20(2)40-19-26(32(43)41(33(40)44)24-8-5-22(34)6-9-24)31(42)38-23-7-11-29(27(35)18-23)45-28-12-15-37-30(36)25(28)10-4-21-13-16-39(3)17-14-21/h5-9,11-12,15,18-21H,13-14,16-17H2,1-3H3,(H2,36,37)(H,38,42)
• InChIKey: HEIRVHAQDCVHQX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 169150212) is N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc(N)c3C#CC3CCN(C)CC3)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O.

What is the InChIKey of N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

The InChIKey is HEIRVHAQDCVHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O4/c1-20(2)40-19-26(32(43)41(33(40)44)24-8-5-22(34)6-9-24)31(42)38-23-7-11-29(27(35)18-23)45-28-12-15-37-30(36)25(28)10-4-21-13-16-39(3)17-14-21/h5-9,11-12,15,18-21H,13-14,16-17H2,1-3H3,(H2,36,37)(H,38,42).

What are the key properties of N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide?

N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 614.65 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-[2-(1-methylpiperidin-4-yl)ethynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 169150212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).