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

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

N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (PubChem CID 169150331) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-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-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
PubChem CID	169150331
Molecular Formula	C31H29F2N7O4
Molecular Weight	601.61 g/mol
Exact Mass	601.22
IUPAC Name	N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
SMILES	CC(C)(C#Cc1c(Oc2ccc(NC(=O)c3c[nH]c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N)N1CCNCC1
InChI	InChI=1S/C31H29F2N7O4/c1-31(2,39-15-13-35-14-16-39)11-9-22-25(10-12-36-27(22)34)44-26-8-5-20(17-24(26)33)38-28(41)23-18-37-30(43)40(29(23)42)21-6-3-19(32)4-7-21/h3-8,10,12,17-18,35H,13-16H2,1-2H3,(H2,34,36)(H,37,43)(H,38,41)
InChIKey	RPQBKKZTTDYIMQ-UHFFFAOYSA-N
XLogP	2.86
TPSA	147.37 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.61
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-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-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide (CID 169150331) is N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-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-methyl-3-piperazin-1-ylbut-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-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is CC(C)(C#Cc1c(Oc2ccc(NC(=O)c3c[nH]c(=O)n(-c4ccc(F)cc4)c3=O)cc2F)ccnc1N)N1CCNCC1.

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

The InChIKey is RPQBKKZTTDYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-31(2,39-15-13-35-14-16-39)11-9-22-25(10-12-36-27(22)34)44-26-8-5-20(17-24(26)33)38-28(41)23-18-37-30(43)40(29(23)42)21-6-3-19(32)4-7-21/h3-8,10,12,17-18,35H,13-16H2,1-2H3,(H2,34,36)(H,37,43)(H,38,41).

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

N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide has a molecular weight of 601.61 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-amino-3-(3-methyl-3-piperazin-1-ylbut-1-ynyl)-4-pyridinyl]oxy]-3-fluorophenyl]-3-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 169150331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).