N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

C30H26F2N6O4 — CID 169150327

About N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide

N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 169150327) has the molecular formula C30H26F2N6O4 and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• PubChem CID: 169150327
• Molecular Formula: C30H26F2N6O4
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
• SMILES: Nc1nccc(Oc2ccc(NC(=O)c3c[nH]c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCC1CCNCC1
• InChI: InChI=1S/C30H26F2N6O4/c31-19-4-7-21(8-5-19)38-29(40)23(17-36-30(38)41)28(39)37-20-6-9-26(24(32)16-20)42-25-12-15-35-27(33)22(25)3-1-2-18-10-13-34-14-11-18/h4-9,12,15-18,34H,2,10-11,13-14H2,(H2,33,35)(H,36,41)(H,37,39)
• InChIKey: FUDUCWZANWQAFH-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 144.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The IUPAC name of N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 169150327) is N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The canonical SMILES for N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is Nc1nccc(Oc2ccc(NC(=O)c3c[nH]c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)c1C#CCC1CCNCC1.

What is the InChIKey of N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

The InChIKey is FUDUCWZANWQAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O4/c31-19-4-7-21(8-5-19)38-29(40)23(17-36-30(38)41)28(39)37-20-6-9-26(24(32)16-20)42-25-12-15-35-27(33)22(25)3-1-2-18-10-13-34-14-11-18/h4-9,12,15-18,34H,2,10-11,13-14H2,(H2,33,35)(H,36,41)(H,37,39).

What are the key properties of N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide?

N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 572.57 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-piperidin-4-ylprop-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 169150327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).