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

C36H38F2N6O4 — CID 169150270

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

N-[4-[[2-amino-3-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 169150270) has the molecular formula C36H38F2N6O4 and a molecular weight of 656.73 g/mol. Its IUPAC name is N-[4-[[2-amino-3-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• PubChem CID: 169150270
• Molecular Formula: C36H38F2N6O4
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.29
• IUPAC Name: N-[4-[[2-amino-3-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
• SMILES: CC(C)N1CCC(CC#Cc2c(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1
• InChI: InChI=1S/C36H38F2N6O4/c1-22(2)42-18-15-24(16-19-42)6-5-7-28-31(14-17-40-33(28)39)48-32-13-10-26(20-30(32)38)41-34(45)29-21-43(23(3)4)36(47)44(35(29)46)27-11-8-25(37)9-12-27/h8-14,17,20-24H,6,15-16,18-19H2,1-4H3,(H2,39,40)(H,41,45)
• InChIKey: PYIZMJZNOMSPFG-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 124.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	5.74
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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide (CID 169150270) is N-[4-[[2-amino-3-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is CC(C)N1CCC(CC#Cc2c(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)CC1.

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

The InChIKey is PYIZMJZNOMSPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O4/c1-22(2)42-18-15-24(16-19-42)6-5-7-28-31(14-17-40-33(28)39)48-32-13-10-26(20-30(32)38)41-34(45)29-21-43(23(3)4)36(47)44(35(29)46)27-11-8-25(37)9-12-27/h8-14,17,20-24H,6,15-16,18-19H2,1-4H3,(H2,39,40)(H,41,45).

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

N-[4-[[2-amino-3-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 656.73 g/mol, XLogP of 5.74, 8 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-[3-(1-propan-2-ylpiperidin-4-yl)prop-1-ynyl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 169150270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).